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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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/A1-b39c903d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A1-b39c903d/inputs/seq.fa: 2 curr_seq: _ACUAUCCACUUCUCUCCAUCU_ curr_seq: _AGAUGGAGAGAAGUGGAUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUAUCCACUUCUCUCCAUCU chainId: B, chainSeq: AGAUGGAGAGAAGUGGAUAGU 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: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.688523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947853 (E_RNA) where: Base-Base interactions energy: -8.550 where: short stacking energy: -8.550 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: 757.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -378.816757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.628336 (E_RNA) where: Base-Base interactions energy: -274.250 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.432 local terms energy: -109.927421 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -357.850243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.850243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404870 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.229 local terms energy: -99.227864 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 5.555 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -311.463507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.943402 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -60.654 Base-Backbone interact. energy: 0.140 local terms energy: -100.905901 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -380.321550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.450145 (E_RNA) where: Base-Base interactions energy: -270.257 where: short stacking energy: -103.309 Base-Backbone interact. energy: 0.201 local terms energy: -122.527429 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -298.580862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.580862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.572073 (E_RNA) where: Base-Base interactions energy: -213.607 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.141 local terms energy: -103.402191 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -274.130921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.405310 (E_RNA) where: Base-Base interactions energy: -194.644 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.170 local terms energy: -89.999430 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: 5.307 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -306.621959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.621959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.581441 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -82.343 Base-Backbone interact. energy: -1.328 local terms energy: -108.067496 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 19.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -342.910620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.910620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.547145 (E_RNA) where: Base-Base interactions energy: -248.328 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.633 local terms energy: -105.586570 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -303.922798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.922798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.484410 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.308 local terms energy: -96.020320 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -322.809301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.809301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.705069 (E_RNA) where: Base-Base interactions energy: -248.682 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.222 local terms energy: -94.800579 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 20.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -390.095265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.204180 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.438 local terms energy: -112.703328 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -379.701748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.617729 (E_RNA) where: Base-Base interactions energy: -283.769 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.391 local terms energy: -99.457515 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -326.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.310390 (E_RNA) where: Base-Base interactions energy: -223.578 where: short stacking energy: -74.856 Base-Backbone interact. energy: -0.311 local terms energy: -112.148472 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -464.394803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.225442 (E_RNA) where: Base-Base interactions energy: -336.164 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.066 local terms energy: -132.995508 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 4.831 (S_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: 3 Temperature: 1.100000 Total energy: -395.934914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.934914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713801 (E_RNA) where: Base-Base interactions energy: -289.631 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.096 local terms energy: -113.986434 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -375.115651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.115651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.566389 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.112 local terms energy: -116.099735 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.446 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -343.791318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.791318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.121012 (E_RNA) where: Base-Base interactions energy: -258.069 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.635 local terms energy: -105.417039 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 19.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -333.489719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.489719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.693428 (E_RNA) where: Base-Base interactions energy: -246.540 where: short stacking energy: -102.161 Base-Backbone interact. energy: -1.127 local terms energy: -104.025987 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 18.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -292.834039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.834039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.599354 (E_RNA) where: Base-Base interactions energy: -207.842 where: short stacking energy: -72.964 Base-Backbone interact. energy: 0.474 local terms energy: -104.800247 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 17.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -399.563147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.563147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.729040 (E_RNA) where: Base-Base interactions energy: -280.027 where: short stacking energy: -105.319 Base-Backbone interact. energy: 0.159 local terms energy: -128.861522 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -440.209207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.209207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.254592 (E_RNA) where: Base-Base interactions energy: -336.569 where: short stacking energy: -101.973 Base-Backbone interact. energy: 4.380 local terms energy: -110.499833 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -411.946822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.946822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.159670 (E_RNA) where: Base-Base interactions energy: -302.953 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.169 local terms energy: -112.994090 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -496.421770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.421770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.252304 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.001 local terms energy: -131.096909 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -38.076 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -371.875078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.629066 (E_RNA) where: Base-Base interactions energy: -274.586 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.067 local terms energy: -104.975609 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 7.754 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -403.435686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.435686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.715332 (E_RNA) where: Base-Base interactions energy: -283.409 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.501 local terms energy: -129.805593 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 10.280 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -380.885538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.892426 (E_RNA) where: Base-Base interactions energy: -276.390 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.578 local terms energy: -113.924033 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 10.007 (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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -340.416408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.416408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.588402 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -95.528 Base-Backbone interact. energy: 0.590 local terms energy: -114.121146 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 14.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -409.087083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.087083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.907827 (E_RNA) where: Base-Base interactions energy: -305.504 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.402 local terms energy: -118.047672 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -415.237949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.237949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.493941 (E_RNA) where: Base-Base interactions energy: -297.866 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.501 local terms energy: -127.127192 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 10.256 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -316.462271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.816891 (E_RNA) where: Base-Base interactions energy: -223.140 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.709 local terms energy: -110.396901 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 17.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -478.244513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.244513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728802 (E_RNA) where: Base-Base interactions energy: -350.451 where: short stacking energy: -121.718 Base-Backbone interact. energy: 1.531 local terms energy: -133.496327 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -503.178413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700088 (E_RNA) where: Base-Base interactions energy: -367.003 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.293 local terms energy: -139.404335 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -404.466609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.241041 (E_RNA) where: Base-Base interactions energy: -295.574 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.167 local terms energy: -116.499725 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 7.774 (S_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: 5 Temperature: 1.050000 Total energy: -410.572480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.572480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.738381 (E_RNA) where: Base-Base interactions energy: -296.760 where: short stacking energy: -107.258 Base-Backbone interact. energy: 0.918 local terms energy: -124.995084 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -370.301750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.806397 (E_RNA) where: Base-Base interactions energy: -274.976 where: short stacking energy: -81.309 Base-Backbone interact. energy: -0.110 local terms energy: -104.785387 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -350.767519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.767519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.770806 (E_RNA) where: Base-Base interactions energy: -255.665 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.359 local terms energy: -104.964365 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -356.004807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.004807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.855162 (E_RNA) where: Base-Base interactions energy: -260.295 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.496 local terms energy: -104.063665 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 8.850 (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: 5 Temperature: 1.250000 Total energy: -418.983304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.983304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.898177 (E_RNA) where: Base-Base interactions energy: -323.267 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.290 local terms energy: -103.341411 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -403.510503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.510503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.497213 (E_RNA) where: Base-Base interactions energy: -293.431 where: short stacking energy: -110.265 Base-Backbone interact. energy: -1.051 local terms energy: -127.015828 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 17.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -362.293414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.817711 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.260 local terms energy: -113.907021 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -24.490 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -533.758304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584698 (E_RNA) where: Base-Base interactions energy: -389.494 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.207 local terms energy: -146.883592 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -478.361555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.361555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.851266 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -121.123 Base-Backbone interact. energy: 0.695 local terms energy: -122.025623 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -434.675310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.675310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.424967 (E_RNA) where: Base-Base interactions energy: -318.730 where: short stacking energy: -114.656 Base-Backbone interact. energy: -0.092 local terms energy: -122.603315 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -436.986855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.986855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.799048 (E_RNA) where: Base-Base interactions energy: -311.001 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.183 local terms energy: -133.689404 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -385.253315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.253315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.741680 (E_RNA) where: Base-Base interactions energy: -272.968 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.572 local terms energy: -123.616217 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -384.557428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.557428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.610676 (E_RNA) where: Base-Base interactions energy: -277.008 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.938 local terms energy: -113.306278 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.855934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.855934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.361880 (E_RNA) where: Base-Base interactions energy: -317.656 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.970 local terms energy: -126.735266 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 7.506 (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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -340.887246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.373720 (E_RNA) where: Base-Base interactions energy: -258.955 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.227 local terms energy: -91.191728 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -401.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864900 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.588 local terms energy: -119.307451 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -336.466603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.466603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.337413 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.987 local terms energy: -109.989193 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 13.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -529.624462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.624462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264778 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.070 local terms energy: -141.780663 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.381746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.381746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.301070 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.309 local terms energy: -119.666816 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -452.455710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399535 (E_RNA) where: Base-Base interactions energy: -329.046 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.249 local terms energy: -130.104590 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 6.944 (S_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: 7 Temperature: 1.050000 Total energy: -434.190667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.190667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.180228 (E_RNA) where: Base-Base interactions energy: -305.193 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.196 local terms energy: -138.791247 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -398.772228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.772228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623496 (E_RNA) where: Base-Base interactions energy: -287.040 where: short stacking energy: -104.524 Base-Backbone interact. energy: -1.477 local terms energy: -120.106740 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -454.572873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.572873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.039541 (E_RNA) where: Base-Base interactions energy: -345.037 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.470 local terms energy: -119.751951 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -387.140470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.140470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773590 (E_RNA) where: Base-Base interactions energy: -285.274 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.080 local terms energy: -106.419404 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -27.055 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -437.909664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.909664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.123220 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -116.298 Base-Backbone interact. energy: 1.226 local terms energy: -115.901659 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -334.940255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.940255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312784 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -94.191 Base-Backbone interact. energy: 3.761 local terms energy: -102.719836 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -369.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.395622 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.030 local terms energy: -124.514415 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 6.493 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -521.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642616 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.011 local terms energy: -145.740888 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -38.561 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -474.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.341799 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -128.280 Base-Backbone interact. energy: 0.390 local terms energy: -121.005397 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -448.863321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.863321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.394812 (E_RNA) where: Base-Base interactions energy: -319.450 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.707 local terms energy: -134.237863 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -466.765395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.765395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.085100 (E_RNA) where: Base-Base interactions energy: -334.603 where: short stacking energy: -125.963 Base-Backbone interact. energy: -1.158 local terms energy: -139.324495 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -460.147364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.241608 (E_RNA) where: Base-Base interactions energy: -333.186 where: short stacking energy: -133.680 Base-Backbone interact. energy: 0.020 local terms energy: -135.205369 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -385.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686093 (E_RNA) where: Base-Base interactions energy: -300.562 where: short stacking energy: -101.102 Base-Backbone interact. energy: 4.709 local terms energy: -97.833223 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 8.251 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -436.556136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.556136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.830097 (E_RNA) where: Base-Base interactions energy: -322.868 where: short stacking energy: -120.565 Base-Backbone interact. energy: -1.233 local terms energy: -116.728426 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 4.274 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -362.926533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.526729 (E_RNA) where: Base-Base interactions energy: -267.431 where: short stacking energy: -97.397 Base-Backbone interact. energy: 2.220 local terms energy: -105.316488 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -397.644114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.644114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.457318 (E_RNA) where: Base-Base interactions energy: -284.544 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.101 local terms energy: -123.784693 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -353.529522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750284 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.570 local terms energy: -86.261666 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -531.558863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.824308 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.490 local terms energy: -157.258654 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -42.346 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -456.390307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.304481 (E_RNA) where: Base-Base interactions energy: -344.455 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.781 local terms energy: -117.068540 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 5.914 (S_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: 9 Temperature: 1.000000 Total energy: -483.876560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043113 (E_RNA) where: Base-Base interactions energy: -357.392 where: short stacking energy: -125.914 Base-Backbone interact. energy: 0.131 local terms energy: -133.090168 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -466.053179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.053179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.060440 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.193 local terms energy: -123.069526 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 4.007 (S_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: 9 Temperature: 1.100000 Total energy: -457.759097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.759097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.122518 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.525 local terms energy: -130.659715 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -449.359889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.359889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.439712 (E_RNA) where: Base-Base interactions energy: -339.439 where: short stacking energy: -120.495 Base-Backbone interact. energy: -1.064 local terms energy: -120.613232 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -371.047749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.047749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564537 (E_RNA) where: Base-Base interactions energy: -265.422 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.531 local terms energy: -118.611863 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 13.517 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -406.610032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.610032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.570462 (E_RNA) where: Base-Base interactions energy: -283.185 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.898 local terms energy: -126.487771 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -385.193627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.193627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317094 (E_RNA) where: Base-Base interactions energy: -295.029 where: short stacking energy: -97.957 Base-Backbone interact. energy: -0.437 local terms energy: -92.851296 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -418.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881674 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -120.938 Base-Backbone interact. energy: -1.188 local terms energy: -111.137132 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 12.437 (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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -531.813757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.417149 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -141.515 Base-Backbone interact. energy: 0.814 local terms energy: -142.353883 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.883 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -486.691636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.691636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591487 (E_RNA) where: Base-Base interactions energy: -362.481 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.849 local terms energy: -130.261361 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -477.619289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.139349 (E_RNA) where: Base-Base interactions energy: -346.329 where: short stacking energy: -130.651 Base-Backbone interact. energy: 0.778 local terms energy: -134.588074 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -460.059698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.059698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.480369 (E_RNA) where: Base-Base interactions energy: -337.005 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.435 local terms energy: -127.040092 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 4.421 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -468.167420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.167420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.388682 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -121.118 Base-Backbone interact. energy: -1.638 local terms energy: -127.459433 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -445.967293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.872730 (E_RNA) where: Base-Base interactions energy: -320.879 where: short stacking energy: -126.262 Base-Backbone interact. energy: 0.705 local terms energy: -135.698421 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -410.402058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.402058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.211136 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.226 local terms energy: -127.710864 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -355.305803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.448399 (E_RNA) where: Base-Base interactions energy: -266.524 where: short stacking energy: -108.786 Base-Backbone interact. energy: 1.126 local terms energy: -105.213316 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -469.910155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.910155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759870 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.333 local terms energy: -131.929218 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -385.977659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.977659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.106590 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -107.674 Base-Backbone interact. energy: 1.133 local terms energy: -106.983424 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -534.527529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.804776 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -142.696 Base-Backbone interact. energy: 1.172 local terms energy: -143.614465 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -477.049174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.714857 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -130.287 Base-Backbone interact. energy: 1.221 local terms energy: -133.876213 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -468.997014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.020617 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.488 local terms energy: -118.450780 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -481.237102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.611210 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -129.158 Base-Backbone interact. energy: -2.144 local terms energy: -125.862458 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -456.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.600509 (E_RNA) where: Base-Base interactions energy: -340.830 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.238 local terms energy: -123.532923 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -456.069270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.069270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903561 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.443 local terms energy: -143.309983 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 6.834 (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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -409.109522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.109522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.486420 (E_RNA) where: Base-Base interactions energy: -289.719 where: short stacking energy: -103.970 Base-Backbone interact. energy: -0.272 local terms energy: -131.689611 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -475.725628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.725628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052405 (E_RNA) where: Base-Base interactions energy: -365.161 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.679 local terms energy: -119.212216 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -350.470118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.470118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.837737 (E_RNA) where: Base-Base interactions energy: -266.507 where: short stacking energy: -99.345 Base-Backbone interact. energy: 3.436 local terms energy: -104.894754 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -431.410565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.410565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.102796 (E_RNA) where: Base-Base interactions energy: -318.135 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.566 local terms energy: -122.402137 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -543.214940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.214940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.577509 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.011 local terms energy: -151.757550 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -483.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.482280 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -132.620 Base-Backbone interact. energy: 0.304 local terms energy: -123.909344 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 4.389 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -476.760508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392121 (E_RNA) where: Base-Base interactions energy: -351.846 where: short stacking energy: -124.588 Base-Backbone interact. energy: 2.899 local terms energy: -137.122251 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -457.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.631735 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -123.450 Base-Backbone interact. energy: -1.173 local terms energy: -131.444539 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -460.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.671007 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.291 local terms energy: -115.956457 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 6.866 (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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -459.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808638 (E_RNA) where: Base-Base interactions energy: -341.261 where: short stacking energy: -129.580 Base-Backbone interact. energy: 0.478 local terms energy: -127.025374 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -479.426000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.426000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.378457 (E_RNA) where: Base-Base interactions energy: -359.779 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.617 local terms energy: -126.982211 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 7.952 (S_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: 12 Temperature: 1.250000 Total energy: -420.110088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.110088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.642176 (E_RNA) where: Base-Base interactions energy: -298.312 where: short stacking energy: -109.592 Base-Backbone interact. energy: 0.880 local terms energy: -128.210147 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 5.532 (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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -412.110050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.110050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.112266 (E_RNA) where: Base-Base interactions energy: -304.510 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.015 local terms energy: -120.587001 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 13.002 (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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -407.649335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.649335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.874063 (E_RNA) where: Base-Base interactions energy: -297.602 where: short stacking energy: -104.525 Base-Backbone interact. energy: -0.040 local terms energy: -114.232030 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -32.090 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -535.343253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979961 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.005 local terms energy: -138.447982 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -36.663 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -477.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.715985 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.092 local terms energy: -132.266924 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 8.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -480.104297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.498858 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -128.035 Base-Backbone interact. energy: -1.431 local terms energy: -135.883780 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -461.903641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854137 (E_RNA) where: Base-Base interactions energy: -331.530 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.201 local terms energy: -139.123256 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -457.584912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.269563 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.957 local terms energy: -122.305159 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -490.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.232970 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.602 local terms energy: -136.789778 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 8.535 (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: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -442.957066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.957066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.260537 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -120.718 Base-Backbone interact. energy: 0.011 local terms energy: -129.820633 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 11.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -441.969510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.969510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.541891 (E_RNA) where: Base-Base interactions energy: -327.758 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.462 local terms energy: -126.321704 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -378.553923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.553923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.372174 (E_RNA) where: Base-Base interactions energy: -267.522 where: short stacking energy: -102.241 Base-Backbone interact. energy: 0.989 local terms energy: -123.838670 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 11.818 (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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -427.161014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.161014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.872643 (E_RNA) where: Base-Base interactions energy: -317.207 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.034 local terms energy: -118.631938 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -534.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.108478 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.015 local terms energy: -139.314506 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -483.723782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.723782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281804 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.036 local terms energy: -139.129916 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -492.949507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.949507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.573281 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.299 local terms energy: -138.435741 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -465.397120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.397120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.923607 (E_RNA) where: Base-Base interactions energy: -329.868 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.609 local terms energy: -142.446141 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 7.526 (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: 14 Temperature: 1.100000 Total energy: -490.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.979014 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -146.369 Base-Backbone interact. energy: -1.301 local terms energy: -130.331926 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -446.426841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917272 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.625 local terms energy: -124.797913 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -481.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.151309 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -130.049 Base-Backbone interact. energy: 0.943 local terms energy: -131.120616 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -440.353618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.353618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.662498 (E_RNA) where: Base-Base interactions energy: -326.649 where: short stacking energy: -132.018 Base-Backbone interact. energy: -1.929 local terms energy: -120.084457 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -429.375628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.375628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.514800 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.926 local terms energy: -128.591521 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 10.139 (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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -352.980131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.980131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.966853 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.275 local terms energy: -102.129473 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -545.413095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257398 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.134 local terms energy: -148.300094 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -40.363 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -495.970856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.887632 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -142.067 Base-Backbone interact. energy: 0.380 local terms energy: -133.325979 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 10.917 (S_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: 15 Temperature: 1.000000 Total energy: -474.377165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.377165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.689010 (E_RNA) where: Base-Base interactions energy: -351.265 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.258 local terms energy: -130.165643 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 7.312 (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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -473.345116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.040548 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -126.786 Base-Backbone interact. energy: -1.666 local terms energy: -140.831986 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -500.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.689410 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.344 local terms energy: -128.400502 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 2.626 (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: 15 Temperature: 1.150000 Total energy: -488.403593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.403593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543308 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -143.235 Base-Backbone interact. energy: 0.285 local terms energy: -131.621294 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -443.853510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.853510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867587 (E_RNA) where: Base-Base interactions energy: -328.010 where: short stacking energy: -125.826 Base-Backbone interact. energy: -0.591 local terms energy: -124.266155 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -431.624685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.624685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.899288 (E_RNA) where: Base-Base interactions energy: -321.170 where: short stacking energy: -123.432 Base-Backbone interact. energy: -1.988 local terms energy: -115.741488 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -440.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.674527 (E_RNA) where: Base-Base interactions energy: -324.012 where: short stacking energy: -120.912 Base-Backbone interact. energy: -1.149 local terms energy: -122.513619 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -375.118935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.118935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.579564 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -95.888 Base-Backbone interact. energy: 0.735 local terms energy: -113.491639 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -539.894950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.386522 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.040 local terms energy: -147.374269 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.984 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -498.049082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913938 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -142.134 Base-Backbone interact. energy: 0.196 local terms energy: -145.791623 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -485.532122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.240522 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -128.232 Base-Backbone interact. energy: 2.621 local terms energy: -140.660676 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.773602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.773602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236571 (E_RNA) where: Base-Base interactions energy: -357.730 where: short stacking energy: -138.456 Base-Backbone interact. energy: 1.421 local terms energy: -134.927440 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -513.916756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.916756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.293756 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.121 local terms energy: -146.361987 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -495.766849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.766849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679820 (E_RNA) where: Base-Base interactions energy: -363.010 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.809 local terms energy: -134.860851 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.913 (S_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: 16 Temperature: 1.200000 Total energy: -446.549297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.010078 (E_RNA) where: Base-Base interactions energy: -332.467 where: short stacking energy: -131.213 Base-Backbone interact. energy: 1.107 local terms energy: -124.650053 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -447.873985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.873985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.971923 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.829 local terms energy: -120.108645 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 3.098 (S_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: 16 Temperature: 1.300000 Total energy: -414.043811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.043811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.282596 (E_RNA) where: Base-Base interactions energy: -324.609 where: short stacking energy: -115.952 Base-Backbone interact. energy: 5.571 local terms energy: -109.244574 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 14.239 (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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -394.304310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.304310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.010760 (E_RNA) where: Base-Base interactions energy: -279.214 where: short stacking energy: -107.053 Base-Backbone interact. energy: -1.972 local terms energy: -122.824378 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -541.302915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792916 (E_RNA) where: Base-Base interactions energy: -401.914 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.045 local terms energy: -139.833589 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.534 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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -490.982570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.824046 (E_RNA) where: Base-Base interactions energy: -355.677 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.649 local terms energy: -138.498287 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 3.841 (S_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: 17 Temperature: 1.000000 Total energy: -491.694381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.694381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579504 (E_RNA) where: Base-Base interactions energy: -351.309 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.178 local terms energy: -148.092187 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -543.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729649 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.365 local terms energy: -149.753419 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.846136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.846136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.217961 (E_RNA) where: Base-Base interactions energy: -356.301 where: short stacking energy: -125.824 Base-Backbone interact. energy: 0.705 local terms energy: -126.622420 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -484.587247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.587247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.468065 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.138 local terms energy: -114.571697 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -37.927 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -441.691356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.691356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.621789 (E_RNA) where: Base-Base interactions energy: -326.012 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.068 local terms energy: -118.738418 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -441.714086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.714086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.247631 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.526 local terms energy: -124.131698 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -413.898270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.898270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.602573 (E_RNA) where: Base-Base interactions energy: -303.794 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.774 local terms energy: -119.035075 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 9.704 (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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -414.133140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.133140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.002231 (E_RNA) where: Base-Base interactions energy: -326.843 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.394 local terms energy: -96.765846 where: bonds (distance) C4'-P energy: -5.316 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 9.869 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -538.789824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.198359 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.505 local terms energy: -157.363314 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 3.409 (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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -500.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.925370 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -132.265 Base-Backbone interact. energy: 0.058 local terms energy: -143.160521 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -547.459649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.459649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669522 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -149.727 Base-Backbone interact. energy: 1.029 local terms energy: -143.742800 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -44.607 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -493.794247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.794247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307614 (E_RNA) where: Base-Base interactions energy: -363.730 where: short stacking energy: -144.570 Base-Backbone interact. energy: 5.810 local terms energy: -143.387254 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 7.513 (S_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: 18 Temperature: 1.100000 Total energy: -497.999548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411277 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.207 local terms energy: -133.095937 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -457.360744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.360744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444153 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -121.940 Base-Backbone interact. energy: 0.120 local terms energy: -115.720864 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 4.083 (S_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: 18 Temperature: 1.200000 Total energy: -432.419659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.419659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.019059 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.612 local terms energy: -118.297724 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -443.381612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.093292 (E_RNA) where: Base-Base interactions energy: -343.413 where: short stacking energy: -111.384 Base-Backbone interact. energy: -0.141 local terms energy: -106.416092 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -448.011492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.461972 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.397 local terms energy: -115.128025 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -406.148876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.148876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.834594 (E_RNA) where: Base-Base interactions energy: -286.854 where: short stacking energy: -107.587 Base-Backbone interact. energy: -0.387 local terms energy: -131.667533 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -547.121702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825130 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.283 local terms energy: -144.218049 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -557.850111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.178579 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.286 local terms energy: -154.018413 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.168 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -505.680773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.120146 (E_RNA) where: Base-Base interactions energy: -376.515 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.308 local terms energy: -134.297541 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -509.392122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058093 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.341 local terms energy: -135.170009 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.283 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -476.773241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.773241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868440 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.662 local terms energy: -127.650276 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -462.946979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.946979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558344 (E_RNA) where: Base-Base interactions energy: -348.966 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.415 local terms energy: -118.176969 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -32.081 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -447.543035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.543035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141231 (E_RNA) where: Base-Base interactions energy: -328.162 where: short stacking energy: -112.509 Base-Backbone interact. energy: 0.037 local terms energy: -131.016268 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 11.598 (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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -436.824454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.824454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.909687 (E_RNA) where: Base-Base interactions energy: -330.592 where: short stacking energy: -107.439 Base-Backbone interact. energy: 0.010 local terms energy: -113.333340 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -448.032663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.032663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.040497 (E_RNA) where: Base-Base interactions energy: -329.318 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.414 local terms energy: -126.308725 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 8.008 (S_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: 19 Temperature: 1.350000 Total energy: -404.824329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.824329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.792807 (E_RNA) where: Base-Base interactions energy: -286.971 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.450 local terms energy: -124.372533 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -586.106910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796833 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.103 local terms energy: -161.268447 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -44.957 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -542.202961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773542 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.009 local terms energy: -145.974821 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -41.071 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -506.979198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.567679 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.473 local terms energy: -141.064931 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -496.904196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548628 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.610 local terms energy: -140.332256 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 4.644 (S_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: 20 Temperature: 1.100000 Total energy: -473.171590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930253 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -133.066 Base-Backbone interact. energy: 0.366 local terms energy: -126.193459 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 5.759 (S_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: 20 Temperature: 1.150000 Total energy: -452.475304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.475304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.308222 (E_RNA) where: Base-Base interactions energy: -334.559 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.051 local terms energy: -120.697535 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -453.204567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.204567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.533878 (E_RNA) where: Base-Base interactions energy: -328.454 where: short stacking energy: -121.407 Base-Backbone interact. energy: 0.114 local terms energy: -128.193763 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -446.758287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.758287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.564176 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -112.919 Base-Backbone interact. energy: 0.578 local terms energy: -122.630042 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 3.806 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -414.435848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.435848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.204990 (E_RNA) where: Base-Base interactions energy: -325.068 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.356 local terms energy: -94.780838 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -35.655 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -450.751621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.751621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271878 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -121.616 Base-Backbone interact. energy: 0.603 local terms energy: -136.704512 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -585.709876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783349 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.557 local terms energy: -157.117068 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -549.478099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.478099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625474 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.008 local terms energy: -149.156130 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -511.255229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.255229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.501593 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.318 local terms energy: -129.071765 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -39.201 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -513.992978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.992978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310151 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -141.266 Base-Backbone interact. energy: -1.001 local terms energy: -148.446914 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -474.863057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.863057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.759031 (E_RNA) where: Base-Base interactions energy: -362.306 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.396 local terms energy: -119.848898 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -448.982661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.982661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167867 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -119.725 Base-Backbone interact. energy: 2.878 local terms energy: -127.028819 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.801 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -471.530109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553770 (E_RNA) where: Base-Base interactions energy: -352.403 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.281 local terms energy: -121.869919 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -443.585598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.585598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.718481 (E_RNA) where: Base-Base interactions energy: -320.693 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.219 local terms energy: -130.806576 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -421.306689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.306689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.458044 (E_RNA) where: Base-Base interactions energy: -312.477 where: short stacking energy: -117.057 Base-Backbone interact. energy: 4.844 local terms energy: -117.824939 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -439.365026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.365026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.326351 (E_RNA) where: Base-Base interactions energy: -335.672 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.345 local terms energy: -113.308681 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -552.318438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646439 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.024 local terms energy: -151.879486 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -574.279699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601664 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.279 local terms energy: -154.620479 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -511.520031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452133 (E_RNA) where: Base-Base interactions energy: -372.052 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.515 local terms energy: -146.884600 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -42.360 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -499.189454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121346 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.374 local terms energy: -121.641395 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -39.434 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -468.882311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.882311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.459708 (E_RNA) where: Base-Base interactions energy: -339.763 where: short stacking energy: -132.719 Base-Backbone interact. energy: -0.599 local terms energy: -139.097505 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 10.577 (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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -451.363942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.363942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.684572 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.925 local terms energy: -126.782512 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.321 (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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -468.991825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.991825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.152613 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -115.611 Base-Backbone interact. energy: 2.376 local terms energy: -138.024720 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 3.161 (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: 22 Temperature: 1.250000 Total energy: -437.637724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.637724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287642 (E_RNA) where: Base-Base interactions energy: -327.046 where: short stacking energy: -120.411 Base-Backbone interact. energy: 2.372 local terms energy: -120.613018 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -436.370895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.020322 (E_RNA) where: Base-Base interactions energy: -327.096 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.313 local terms energy: -119.611422 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -432.051357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.051357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.339950 (E_RNA) where: Base-Base interactions energy: -324.163 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.383 local terms energy: -114.793636 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 7.289 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -556.853802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159102 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.216 local terms energy: -146.919474 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -575.315451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.470827 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.194 local terms energy: -151.916691 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -44.436 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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -522.904416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.665967 (E_RNA) where: Base-Base interactions energy: -377.198 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.975 local terms energy: -148.493118 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -512.184871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.184871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837561 (E_RNA) where: Base-Base interactions energy: -374.508 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.403 local terms energy: -141.926553 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -471.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.637621 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -125.875 Base-Backbone interact. energy: 0.502 local terms energy: -132.953773 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -461.943692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.943692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786600 (E_RNA) where: Base-Base interactions energy: -346.140 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.210 local terms energy: -120.436890 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.124 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.572345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.572345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.615146 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -125.901 Base-Backbone interact. energy: 0.211 local terms energy: -118.512886 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -446.929664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.929664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.426291 (E_RNA) where: Base-Base interactions energy: -326.790 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.218 local terms energy: -126.418014 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 6.497 (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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -416.215146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.215146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.321035 (E_RNA) where: Base-Base interactions energy: -320.144 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.251 local terms energy: -104.925933 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -424.866485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.866485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.992041 (E_RNA) where: Base-Base interactions energy: -319.764 where: short stacking energy: -116.366 Base-Backbone interact. energy: 1.286 local terms energy: -115.514340 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -594.081108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213432 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.029 local terms energy: -169.213735 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -541.469952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.557856 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.243 local terms energy: -151.735034 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -41.870 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -522.869836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229482 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.654 local terms energy: -143.955340 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -496.628468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049961 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.872 local terms energy: -141.590280 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 8.421 (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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -485.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.526823 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -134.189 Base-Backbone interact. energy: 2.599 local terms energy: -135.324443 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 8.914 (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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -451.990295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.990295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.189278 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -134.261 Base-Backbone interact. energy: 2.328 local terms energy: -109.681744 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.410464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.410464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.405219 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.542 local terms energy: -127.617959 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 2.995 (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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -453.085999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.015658 (E_RNA) where: Base-Base interactions energy: -339.339 where: short stacking energy: -131.034 Base-Backbone interact. energy: 0.530 local terms energy: -122.206862 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -429.283329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821463 (E_RNA) where: Base-Base interactions energy: -323.370 where: short stacking energy: -121.414 Base-Backbone interact. energy: 3.864 local terms energy: -114.315546 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -411.692117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.812641 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.037 local terms energy: -107.975262 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -585.850316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906063 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.006 local terms energy: -157.042595 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.578276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.830908 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.042 local terms energy: -144.933030 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -522.400902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.400902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.043736 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.606 local terms energy: -137.840428 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -478.031177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.031177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372624 (E_RNA) where: Base-Base interactions energy: -341.502 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.447 local terms energy: -144.423766 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 8.341 (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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -486.150427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.345638 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.376 local terms energy: -134.485494 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -38.285 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -467.573764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.573764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997077 (E_RNA) where: Base-Base interactions energy: -335.550 where: short stacking energy: -119.528 Base-Backbone interact. energy: 2.396 local terms energy: -137.842453 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 3.423 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -453.191388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.191388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.094271 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.510 local terms energy: -118.804166 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 4.903 (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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -441.358032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.547911 (E_RNA) where: Base-Base interactions energy: -332.786 where: short stacking energy: -120.606 Base-Backbone interact. energy: 3.452 local terms energy: -117.213613 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -34.747 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -443.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307230 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.017 local terms energy: -118.554682 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -374.853806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.177211 (E_RNA) where: Base-Base interactions energy: -283.915 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.549 local terms energy: -105.712922 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -595.063767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287626 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.003 local terms energy: -159.517375 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -48.747 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.808729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.265629 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.039 local terms energy: -151.272224 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -41.743 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -523.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513420 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -138.984 Base-Backbone interact. energy: 1.191 local terms energy: -148.123491 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 1.355 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -496.722329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.096344 (E_RNA) where: Base-Base interactions energy: -354.186 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.398 local terms energy: -147.512277 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -471.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.791135 (E_RNA) where: Base-Base interactions energy: -344.657 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.172 local terms energy: -132.962794 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 6.044 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -479.344217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.344217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370099 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.348 local terms energy: -127.221353 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 4.026 (S_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: 26 Temperature: 1.200000 Total energy: -455.084491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.084491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.678519 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.598 local terms energy: -125.078757 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 10.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -423.985304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.985304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.117695 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.112 local terms energy: -125.961631 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -436.173434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.173434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.986108 (E_RNA) where: Base-Base interactions energy: -338.498 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.366 local terms energy: -106.121780 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 8.813 (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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -381.298109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.298109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.935823 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -95.444 Base-Backbone interact. energy: 1.493 local terms energy: -112.281800 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -603.113789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250637 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -171.192042 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -531.289823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.571650 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -140.815 Base-Backbone interact. energy: -1.047 local terms energy: -151.794131 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.310 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -547.704524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376578 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.017 local terms energy: -141.578778 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -492.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183885 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -137.551 Base-Backbone interact. energy: 1.963 local terms energy: -136.854006 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.811 (S_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: 27 Temperature: 1.100000 Total energy: -484.946925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.946925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.055294 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -141.432 Base-Backbone interact. energy: -1.009 local terms energy: -133.170712 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 8.108 (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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -480.139411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255348 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -129.358 Base-Backbone interact. energy: 1.169 local terms energy: -133.756517 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -456.602966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.602966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148676 (E_RNA) where: Base-Base interactions energy: -327.878 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.146 local terms energy: -131.124652 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -439.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.567433 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -115.898 Base-Backbone interact. energy: 0.782 local terms energy: -132.240395 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 10.545 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -416.138093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.138093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.033856 (E_RNA) where: Base-Base interactions energy: -306.926 where: short stacking energy: -107.639 Base-Backbone interact. energy: 2.126 local terms energy: -122.233347 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -373.918378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.918378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.016464 (E_RNA) where: Base-Base interactions energy: -276.708 where: short stacking energy: -103.290 Base-Backbone interact. energy: -0.388 local terms energy: -106.921176 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -592.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.213463 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.002 local terms energy: -163.019085 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.729 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -537.120413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376545 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -148.505 Base-Backbone interact. energy: -1.405 local terms energy: -154.071743 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 3.256 (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: 28 Temperature: 1.000000 Total energy: -497.005724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.005724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.623544 (E_RNA) where: Base-Base interactions energy: -359.614 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.170 local terms energy: -137.839876 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -540.897501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.897501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045563 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -149.207 Base-Backbone interact. energy: 0.428 local terms energy: -143.489624 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -495.114976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.114976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641286 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -133.838 Base-Backbone interact. energy: 2.633 local terms energy: -131.019797 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -476.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.254617 (E_RNA) where: Base-Base interactions energy: -343.822 where: short stacking energy: -130.335 Base-Backbone interact. energy: -1.129 local terms energy: -139.303476 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 7.516 (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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -460.043932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.974408 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.126 local terms energy: -121.744447 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -439.328599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.328599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.987340 (E_RNA) where: Base-Base interactions energy: -341.393 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.288 local terms energy: -104.305989 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -381.750122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.750122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440414 (E_RNA) where: Base-Base interactions energy: -290.565 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.476 local terms energy: -100.400073 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -396.355651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.355651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.995408 (E_RNA) where: Base-Base interactions energy: -286.257 where: short stacking energy: -103.206 Base-Backbone interact. energy: 0.273 local terms energy: -120.010822 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 9.640 (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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -593.429142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467483 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.003 local terms energy: -160.669661 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -534.017611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.959124 (E_RNA) where: Base-Base interactions energy: -384.804 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.079 local terms energy: -152.075904 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -494.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.274041 (E_RNA) where: Base-Base interactions energy: -357.437 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.713 local terms energy: -139.124177 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -547.197902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.197902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.508083 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -154.577 Base-Backbone interact. energy: 0.504 local terms energy: -141.118063 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -500.729495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.729495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025948 (E_RNA) where: Base-Base interactions energy: -374.270 where: short stacking energy: -138.581 Base-Backbone interact. energy: 1.078 local terms energy: -134.833281 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.066 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -492.508812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.036331 (E_RNA) where: Base-Base interactions energy: -355.511 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.582 local terms energy: -137.943099 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -459.241441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.041229 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -131.164 Base-Backbone interact. energy: -1.445 local terms energy: -128.501247 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -468.120976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431476 (E_RNA) where: Base-Base interactions energy: -345.357 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.374 local terms energy: -129.700716 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -33.805 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -377.627601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.242794 (E_RNA) where: Base-Base interactions energy: -274.640 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.681 local terms energy: -115.921658 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 13.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -413.681237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.035196 (E_RNA) where: Base-Base interactions energy: -319.453 where: short stacking energy: -119.092 Base-Backbone interact. energy: 9.230 local terms energy: -109.811965 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151693 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.001 local terms energy: -171.049468 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -540.476551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.476551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482522 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.234 local terms energy: -139.655019 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -41.540 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -546.544739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880644 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.008 local terms energy: -148.863602 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.636 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -495.504366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.338461 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.090 local terms energy: -126.866832 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -504.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.136450 (E_RNA) where: Base-Base interactions energy: -363.848 where: short stacking energy: -132.808 Base-Backbone interact. energy: -1.122 local terms energy: -141.605865 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.424416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.424416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515314 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.274 local terms energy: -146.047786 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -471.097534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.598536 (E_RNA) where: Base-Base interactions energy: -348.861 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.847 local terms energy: -126.890893 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -467.431113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076713 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -132.524 Base-Backbone interact. energy: 3.778 local terms energy: -123.165551 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 6.646 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -396.845734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.845734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.483867 (E_RNA) where: Base-Base interactions energy: -297.125 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.233 local terms energy: -111.126364 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -406.391409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.391409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154573 (E_RNA) where: Base-Base interactions energy: -303.936 where: short stacking energy: -124.814 Base-Backbone interact. energy: 0.778 local terms energy: -119.109257 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 15.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.472728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.472728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.003840 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.157 local terms energy: -169.493041 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -529.257285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725564 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.279 local terms energy: -149.939175 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -42.259 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -540.420736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755862 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.002 local terms energy: -142.615117 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -520.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.874298 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -139.977 Base-Backbone interact. energy: 0.442 local terms energy: -146.778055 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -476.890154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421090 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -135.147 Base-Backbone interact. energy: 5.822 local terms energy: -127.297527 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -34.370 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -473.372292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.372292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563443 (E_RNA) where: Base-Base interactions energy: -341.456 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.472 local terms energy: -142.635613 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 11.191 (S_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: 31 Temperature: 1.200000 Total energy: -474.915520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.428298 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.874 local terms energy: -131.473499 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -458.906934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.906934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.799739 (E_RNA) where: Base-Base interactions energy: -354.487 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.184 local terms energy: -111.129328 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -401.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274223 (E_RNA) where: Base-Base interactions energy: -290.416 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.017 local terms energy: -128.022798 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 16.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -401.805075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.805075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.911259 (E_RNA) where: Base-Base interactions energy: -311.719 where: short stacking energy: -113.183 Base-Backbone interact. energy: 1.202 local terms energy: -104.472495 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 11.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001295 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.043 local terms energy: -162.943434 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.286 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -532.281443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.281443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295185 (E_RNA) where: Base-Base interactions energy: -387.203 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.191 local terms energy: -147.901670 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 3.014 (S_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: 32 Temperature: 1.000000 Total energy: -535.202095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.202095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744928 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.061 local terms energy: -134.020084 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -522.117952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.117952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.328745 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.163 local terms energy: -143.807339 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -38.479 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -486.344397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.521674 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.234 local terms energy: -123.506741 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -480.926273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.926273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431643 (E_RNA) where: Base-Base interactions energy: -352.332 where: short stacking energy: -136.222 Base-Backbone interact. energy: 0.247 local terms energy: -137.347098 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -467.890679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.447642 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -138.768 Base-Backbone interact. energy: -1.856 local terms energy: -120.472879 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -463.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.287146 (E_RNA) where: Base-Base interactions energy: -352.167 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.428 local terms energy: -118.691812 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 7.871 (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: 32 Temperature: 1.300000 Total energy: -405.467804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.467804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.685005 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -116.779 Base-Backbone interact. energy: -1.196 local terms energy: -110.453410 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -397.193573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.193573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.073121 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.059 local terms energy: -114.327946 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -593.416312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461738 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.000 local terms energy: -159.661413 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.077 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -530.599438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.547736 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.321 local terms energy: -146.466408 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.986 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -548.765735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913341 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.045 local terms energy: -150.054850 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -43.534 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -495.238188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.812866 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -142.679 Base-Backbone interact. energy: -1.026 local terms energy: -136.601024 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 5.575 (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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -518.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475924 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -133.872 Base-Backbone interact. energy: 0.425 local terms energy: -145.489062 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -480.381882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.381882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.711851 (E_RNA) where: Base-Base interactions energy: -359.654 where: short stacking energy: -144.719 Base-Backbone interact. energy: -1.086 local terms energy: -127.971009 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.615 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -467.336953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.812889 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -131.920 Base-Backbone interact. energy: 4.203 local terms energy: -123.776566 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -464.089197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.089197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.751800 (E_RNA) where: Base-Base interactions energy: -346.391 where: short stacking energy: -127.619 Base-Backbone interact. energy: 1.526 local terms energy: -123.886585 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -419.496780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.496780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.611256 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -118.159 Base-Backbone interact. energy: 0.885 local terms energy: -118.105103 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 10.114 (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: 33 Temperature: 1.350000 Total energy: -407.601110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.601110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.510230 (E_RNA) where: Base-Base interactions energy: -303.204 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.561 local terms energy: -111.745467 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -600.587515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818730 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.003 local terms energy: -168.930547 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -534.049292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.906120 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.388 local terms energy: -152.391489 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 1.857 (S_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: 34 Temperature: 1.000000 Total energy: -549.880702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115668 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.129 local terms energy: -151.006061 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.008 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -509.804964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761880 (E_RNA) where: Base-Base interactions energy: -374.482 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.526 local terms energy: -139.806528 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.602 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -512.311089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646008 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.870 local terms energy: -146.399469 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.749 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -486.642225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.642225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.855498 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.327 local terms energy: -118.089299 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -476.258517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.258517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.050406 (E_RNA) where: Base-Base interactions energy: -342.726 where: short stacking energy: -125.496 Base-Backbone interact. energy: 1.124 local terms energy: -139.447760 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -35.581 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.246868 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.637 local terms energy: -121.055444 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 4.665 (S_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: -430.545657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.545657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.816935 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -117.719 Base-Backbone interact. energy: -1.490 local terms energy: -130.984393 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -388.177251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.551702 (E_RNA) where: Base-Base interactions energy: -301.116 where: short stacking energy: -102.222 Base-Backbone interact. energy: 0.316 local terms energy: -92.751838 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -601.906318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526920 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.002 local terms energy: -171.593815 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -52.662 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -550.184263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538417 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.013 local terms energy: -145.062817 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -515.422460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.422460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955982 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.820 local terms energy: -139.119124 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -522.729196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.125735 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -146.468 Base-Backbone interact. energy: 0.123 local terms energy: -127.943610 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -38.198 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: 35 Temperature: 1.100000 Total energy: -492.383513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.383513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819242 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.655 local terms energy: -137.941677 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -489.060207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.060207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694662 (E_RNA) where: Base-Base interactions energy: -363.947 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.456 local terms energy: -127.292058 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -35.920 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -482.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.295548 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.522 local terms energy: -127.305288 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -435.197763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.466990 (E_RNA) where: Base-Base interactions energy: -319.483 where: short stacking energy: -126.361 Base-Backbone interact. energy: 1.056 local terms energy: -122.040429 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -415.396833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.396833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.399506 (E_RNA) where: Base-Base interactions energy: -321.925 where: short stacking energy: -121.026 Base-Backbone interact. energy: -1.132 local terms energy: -106.532286 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 14.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -409.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.395529 (E_RNA) where: Base-Base interactions energy: -300.168 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.251 local terms energy: -113.976803 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -31.804 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -601.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.280296 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.043 local terms energy: -160.935902 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -564.294852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651116 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.012 local terms energy: -152.493239 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -43.498 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: 36 Temperature: 1.000000 Total energy: -554.067657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.577900 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.518 local terms energy: -147.846239 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -507.716473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.733541 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.566 local terms energy: -145.266473 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -494.646800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419094 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.622 local terms energy: -130.557019 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -487.785385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.785385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029721 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.461 local terms energy: -126.105807 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -468.779796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.779796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371173 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -124.727 Base-Backbone interact. energy: 7.481 local terms energy: -124.409814 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -468.864243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.864243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675234 (E_RNA) where: Base-Base interactions energy: -335.759 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.928 local terms energy: -138.036886 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -424.399636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.399636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.973252 (E_RNA) where: Base-Base interactions energy: -304.008 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.462 local terms energy: -128.146922 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -407.229327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.229327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.166732 (E_RNA) where: Base-Base interactions energy: -305.914 where: short stacking energy: -116.286 Base-Backbone interact. energy: 0.297 local terms energy: -109.549753 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -605.903453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018944 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.000 local terms energy: -168.912498 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -549.209327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788758 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -147.243 Base-Backbone interact. energy: -1.412 local terms energy: -145.153708 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -551.978145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.978145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443686 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.299 local terms energy: -148.181392 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -495.822074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.822074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863750 (E_RNA) where: Base-Base interactions energy: -359.514 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.341 local terms energy: -144.008421 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -514.335002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178187 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -146.095 Base-Backbone interact. energy: 0.258 local terms energy: -144.478779 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -473.784876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.860688 (E_RNA) where: Base-Base interactions energy: -348.485 where: short stacking energy: -130.091 Base-Backbone interact. energy: 5.690 local terms energy: -136.065687 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 5.076 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -487.330277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.325922 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -129.748 Base-Backbone interact. energy: 0.079 local terms energy: -133.825671 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -32.938 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -462.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.034399 (E_RNA) where: Base-Base interactions energy: -342.512 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.209 local terms energy: -123.313937 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -414.254994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.254994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.247082 (E_RNA) where: Base-Base interactions energy: -313.463 where: short stacking energy: -110.571 Base-Backbone interact. energy: -1.873 local terms energy: -110.965473 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -399.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.985787 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -113.446 Base-Backbone interact. energy: 6.147 local terms energy: -106.559295 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.433566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520147 (E_RNA) where: Base-Base interactions energy: -436.349 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.124 local terms energy: -170.047502 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.067 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: 38 Temperature: 0.950000 Total energy: -545.268368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763100 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.837 local terms energy: -143.257822 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -551.436234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.931062 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.045 local terms energy: -140.303308 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -43.080 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -500.856506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726374 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.488 local terms energy: -136.709893 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 7.870 (S_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: 38 Temperature: 1.100000 Total energy: -513.270400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541066 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.411 local terms energy: -149.496986 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -468.018667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.018667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.663621 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.206 local terms energy: -133.980415 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 6.645 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -476.387620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.208990 (E_RNA) where: Base-Base interactions energy: -348.354 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.639 local terms energy: -131.215904 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -468.386689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579705 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.282 local terms energy: -130.185013 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -403.351168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.351168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.929393 (E_RNA) where: Base-Base interactions energy: -304.732 where: short stacking energy: -109.748 Base-Backbone interact. energy: 2.878 local terms energy: -112.075594 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 10.578 (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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -421.807866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.807866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.863248 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.873 local terms energy: -128.860186 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -603.052464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105354 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.722918 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.563 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -562.410500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677851 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.197 local terms energy: -158.334728 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -531.754772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.754772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535688 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -141.444 Base-Backbone interact. energy: -1.232 local terms energy: -151.820745 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -519.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298087 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -142.645 Base-Backbone interact. energy: -1.205 local terms energy: -140.007926 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -489.636847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.636847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.018481 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.281 local terms energy: -145.889072 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -481.543924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296128 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.390 local terms energy: -135.696607 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 4.752 (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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -462.152494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.152494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.859946 (E_RNA) where: Base-Base interactions energy: -349.683 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.088 local terms energy: -119.089429 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 6.707 (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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.006826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.224082 (E_RNA) where: Base-Base interactions energy: -349.064 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.248 local terms energy: -131.912373 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -407.154628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.154628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.677668 (E_RNA) where: Base-Base interactions energy: -294.389 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.761 local terms energy: -118.527254 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 6.523 (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: 39 Temperature: 1.350000 Total energy: -445.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.233965 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.664 local terms energy: -122.462139 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.197166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.197166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552924 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.001 local terms energy: -170.541675 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -552.777883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248299 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -149.039 Base-Backbone interact. energy: 0.730 local terms energy: -154.027142 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.231 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -528.350971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459330 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.786 local terms energy: -152.198447 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -43.419 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -524.004203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.004203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354707 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.650 local terms energy: -142.379301 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -510.173034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.173034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.934775 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.435 local terms energy: -136.284156 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -470.592326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.127414 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.210 local terms energy: -130.435492 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 4.535 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -471.446912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.446912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.360413 (E_RNA) where: Base-Base interactions energy: -353.853 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.468 local terms energy: -126.039348 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -459.032454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.032454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.771686 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.678 local terms energy: -117.646480 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -442.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888545 (E_RNA) where: Base-Base interactions energy: -319.639 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.929 local terms energy: -130.987646 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -394.352657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.352657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.679859 (E_RNA) where: Base-Base interactions energy: -294.195 where: short stacking energy: -102.425 Base-Backbone interact. energy: 0.330 local terms energy: -107.814507 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -604.208418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690135 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.000 local terms energy: -171.043079 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -548.983001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189729 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.155 local terms energy: -145.459008 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -518.323241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960560 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -140.351 Base-Backbone interact. energy: -1.055 local terms energy: -145.858407 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 4.637 (S_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: 41 Temperature: 1.050000 Total energy: -521.447550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677525 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -138.516 Base-Backbone interact. energy: -0.251 local terms energy: -137.528869 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -503.674359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.674359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231003 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.213 local terms energy: -138.406046 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 6.557 (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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -458.649202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.649202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.714190 (E_RNA) where: Base-Base interactions energy: -339.085 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.117 local terms energy: -125.512280 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 6.065 (S_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: 41 Temperature: 1.200000 Total energy: -456.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518297 (E_RNA) where: Base-Base interactions energy: -346.412 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.696 local terms energy: -115.410265 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 5.532 (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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -467.350806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.350806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.041733 (E_RNA) where: Base-Base interactions energy: -343.866 where: short stacking energy: -120.990 Base-Backbone interact. energy: 1.218 local terms energy: -126.393459 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.041 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -462.412299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.193868 (E_RNA) where: Base-Base interactions energy: -339.112 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.825 local terms energy: -125.630201 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -409.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.258524 (E_RNA) where: Base-Base interactions energy: -297.349 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.137 local terms energy: -118.772698 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -566.240314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574154 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.158 local terms energy: -157.452928 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -596.172188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313887 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.157 local terms energy: -164.592959 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.484 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -525.508882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.014731 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.020 local terms energy: -135.365925 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -519.885396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.024089 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -144.420 Base-Backbone interact. energy: 1.208 local terms energy: -138.718665 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.359 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -504.375369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.444874 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -138.457 Base-Backbone interact. energy: -1.885 local terms energy: -140.273684 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -466.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.326205 (E_RNA) where: Base-Base interactions energy: -330.528 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.200 local terms energy: -142.597944 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 6.729 (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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -486.129934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414230 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.920 local terms energy: -132.244469 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -467.927145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.570256 (E_RNA) where: Base-Base interactions energy: -355.536 where: short stacking energy: -126.871 Base-Backbone interact. energy: 3.196 local terms energy: -122.231042 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 6.643 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -407.731687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.731687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.148885 (E_RNA) where: Base-Base interactions energy: -296.980 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.152 local terms energy: -118.017255 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -466.338476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.507871 (E_RNA) where: Base-Base interactions energy: -347.917 where: short stacking energy: -128.416 Base-Backbone interact. energy: -1.276 local terms energy: -120.315006 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 3.169 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -558.045240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276020 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.440 local terms energy: -149.533128 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -590.654831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849424 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.008 local terms energy: -169.278882 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -521.287588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883678 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.427 local terms energy: -149.805469 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -506.719623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.719623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.354434 (E_RNA) where: Base-Base interactions energy: -368.786 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.662 local terms energy: -142.905788 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -529.930193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110398 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.470 local terms energy: -141.677480 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -487.816045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.816045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791055 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.001 local terms energy: -135.181420 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.107 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -475.583051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.779023 (E_RNA) where: Base-Base interactions energy: -349.366 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.026 local terms energy: -132.387228 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -448.099727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.099727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.907948 (E_RNA) where: Base-Base interactions energy: -336.133 where: short stacking energy: -124.413 Base-Backbone interact. energy: 1.181 local terms energy: -115.956010 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -368.057467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.057467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.242249 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -100.718 Base-Backbone interact. energy: 7.180 local terms energy: -116.582867 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 11.185 (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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -471.281728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.281728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.970002 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -133.302 Base-Backbone interact. energy: 1.967 local terms energy: -131.339435 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -596.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694687 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.042 local terms energy: -164.936015 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -549.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970070 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.193 local terms energy: -148.414623 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -514.353664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411846 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -140.063 Base-Backbone interact. energy: -1.409 local terms energy: -149.482005 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -516.514187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.514187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947125 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.715 local terms energy: -145.098503 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 2.433 (S_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: 44 Temperature: 1.100000 Total energy: -533.869633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496488 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -141.782 Base-Backbone interact. energy: 1.746 local terms energy: -144.764025 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -484.798192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.798192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.191190 (E_RNA) where: Base-Base interactions energy: -366.131 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.418 local terms energy: -120.641631 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 2.393 (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: 44 Temperature: 1.200000 Total energy: -473.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.947036 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.007 local terms energy: -124.135147 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 5.596 (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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -451.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.056174 (E_RNA) where: Base-Base interactions energy: -334.591 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.269 local terms energy: -121.196052 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -482.507244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.507244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.453078 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -131.018 Base-Backbone interact. energy: 1.593 local terms energy: -126.825820 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.946 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -369.625596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.625596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.455594 (E_RNA) where: Base-Base interactions energy: -266.466 where: short stacking energy: -110.379 Base-Backbone interact. energy: 0.609 local terms energy: -113.597926 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -598.030376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150124 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.001 local terms energy: -165.971869 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -548.286091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.286091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641077 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.290 local terms energy: -145.075006 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -524.663182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.218588 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.232 local terms energy: -136.357887 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -39.304 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -531.346881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879920 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -150.945 Base-Backbone interact. energy: 0.885 local terms energy: -136.822091 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -508.267706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.267706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258512 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.735 local terms energy: -130.730300 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -489.511071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.511071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.969246 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.497 local terms energy: -135.116370 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -36.188 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -495.017321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.017321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711631 (E_RNA) where: Base-Base interactions energy: -364.784 where: short stacking energy: -131.122 Base-Backbone interact. energy: 0.546 local terms energy: -133.473271 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -35.800 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -469.372991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.372991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.611124 (E_RNA) where: Base-Base interactions energy: -354.168 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.145 local terms energy: -118.297366 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -472.146255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.146255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.593156 (E_RNA) where: Base-Base interactions energy: -342.604 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.642 local terms energy: -132.347696 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -367.854785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.023620 (E_RNA) where: Base-Base interactions energy: -278.434 where: short stacking energy: -102.813 Base-Backbone interact. energy: 2.782 local terms energy: -98.371824 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 6.169 (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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -598.252491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556066 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -167.241697 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -552.620841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924730 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -156.265 Base-Backbone interact. energy: 2.086 local terms energy: -141.899911 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -517.027385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.766725 (E_RNA) where: Base-Base interactions energy: -376.734 where: short stacking energy: -140.291 Base-Backbone interact. energy: -1.915 local terms energy: -143.160702 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -538.998599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473345 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.228 local terms energy: -140.633422 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -494.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.642762 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.370 local terms energy: -144.866007 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -41.636 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -499.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.165199 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.174 local terms energy: -125.879818 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 4.110 (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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -486.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583901 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.728 local terms energy: -133.178109 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -475.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.789305 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -124.254 Base-Backbone interact. energy: 2.769 local terms energy: -130.042816 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -485.606579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281202 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.586 local terms energy: -133.266306 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -365.100534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.100534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.760558 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -103.427 Base-Backbone interact. energy: 0.239 local terms energy: -107.449479 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -601.243611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379419 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.003 local terms energy: -165.814222 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.086 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -562.071553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.480168 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.553 local terms energy: -160.729233 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.777 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: 47 Temperature: 1.000000 Total energy: -516.991890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.991890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113155 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.275 local terms energy: -129.927770 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -540.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987408 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -143.570 Base-Backbone interact. energy: 0.844 local terms energy: -144.057658 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -482.616383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.616383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.019657 (E_RNA) where: Base-Base interactions energy: -347.936 where: short stacking energy: -132.982 Base-Backbone interact. energy: 0.952 local terms energy: -141.036259 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 5.403 (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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -493.166901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300314 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.059 local terms energy: -119.330853 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -37.166 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -483.958030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.652732 (E_RNA) where: Base-Base interactions energy: -367.348 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.332 local terms energy: -123.972346 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 7.695 (S_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: 47 Temperature: 1.250000 Total energy: -496.546876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.546876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.142526 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.447 local terms energy: -147.734464 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -452.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.252970 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -126.371 Base-Backbone interact. energy: 6.664 local terms energy: -116.697521 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 6.731 (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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -352.975518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.975518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.051449 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -100.102 Base-Backbone interact. energy: 2.899 local terms energy: -105.177915 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -598.215115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642029 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -166.120647 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.265 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -545.853723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917062 (E_RNA) where: Base-Base interactions energy: -395.143 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.240 local terms energy: -150.533725 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -551.831176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.831176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813036 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -144.175 Base-Backbone interact. energy: 0.533 local terms energy: -157.989904 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -521.972427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.972427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.434496 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.549 local terms energy: -144.714337 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -522.970340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.970340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195867 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.092 local terms energy: -129.587393 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -485.071054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.769096 (E_RNA) where: Base-Base interactions energy: -347.211 where: short stacking energy: -132.142 Base-Backbone interact. energy: -0.131 local terms energy: -142.427385 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 4.698 (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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -489.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456682 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.815 local terms energy: -127.999871 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 5.835 (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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -495.550377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977697 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.236 local terms energy: -126.728872 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -44.101 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -466.014738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.014738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.727538 (E_RNA) where: Base-Base interactions energy: -348.866 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.089 local terms energy: -120.772292 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -351.856638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.920990 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -85.391 Base-Backbone interact. energy: 0.576 local terms energy: -100.501971 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -599.916375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224972 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.123 local terms energy: -166.936728 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.663 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -550.564159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909472 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -150.773 Base-Backbone interact. energy: 0.323 local terms energy: -147.292302 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -544.338870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605204 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -140.015 Base-Backbone interact. energy: -1.099 local terms energy: -149.848129 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -522.109037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.109037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552891 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -138.686 Base-Backbone interact. energy: -1.792 local terms energy: -148.070509 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 4.444 (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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -513.637536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314678 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -137.837 Base-Backbone interact. energy: 0.760 local terms energy: -133.740865 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -494.787197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.787197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572429 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.694 local terms energy: -143.964181 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -477.926062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.926062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.004511 (E_RNA) where: Base-Base interactions energy: -351.004 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.222 local terms energy: -131.778802 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.046 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -457.854202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.854202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.101062 (E_RNA) where: Base-Base interactions energy: -342.675 where: short stacking energy: -121.473 Base-Backbone interact. energy: 0.736 local terms energy: -118.162156 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -512.215765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215064 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.574 local terms energy: -135.832750 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 1.999 (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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -370.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.777974 (E_RNA) where: Base-Base interactions energy: -282.528 where: short stacking energy: -106.884 Base-Backbone interact. energy: 0.427 local terms energy: -99.676793 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 11.159 (S_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: 50 Temperature: 0.900000 Total energy: -602.886055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275570 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.506211 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.418 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -554.836364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170138 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.301 local terms energy: -151.562638 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -42.440 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: 50 Temperature: 1.000000 Total energy: -550.409650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.409650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809746 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -150.931 Base-Backbone interact. energy: 2.258 local terms energy: -147.847022 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -522.281500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.281500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.117819 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -139.643 Base-Backbone interact. energy: 2.331 local terms energy: -139.109258 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -520.972873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.895858 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -143.206 Base-Backbone interact. energy: 0.345 local terms energy: -142.425968 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -505.957485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556632 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -136.036 Base-Backbone interact. energy: 0.611 local terms energy: -144.570862 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -489.456295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456895 (E_RNA) where: Base-Base interactions energy: -358.022 where: short stacking energy: -132.879 Base-Backbone interact. energy: 0.476 local terms energy: -137.910946 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -469.765132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.765132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.435271 (E_RNA) where: Base-Base interactions energy: -346.950 where: short stacking energy: -128.939 Base-Backbone interact. energy: 0.040 local terms energy: -124.524845 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -506.787425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.444077 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.473 local terms energy: -121.301002 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -343.660787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.660787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.670330 (E_RNA) where: Base-Base interactions energy: -259.268 where: short stacking energy: -103.025 Base-Backbone interact. energy: 0.584 local terms energy: -91.986024 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -22.673 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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -595.362038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.362038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491966 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.141407 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -550.996491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639263 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.131 local terms energy: -155.634084 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -43.705 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -543.134684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717264 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -150.254 Base-Backbone interact. energy: 0.008 local terms energy: -140.630700 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -41.718 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -527.748885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.004708 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.370 local terms energy: -152.603347 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 4.256 (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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -515.743440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.886193 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.252 local terms energy: -145.393414 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -496.321582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.321582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.058464 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -124.609 Base-Backbone interact. energy: 5.488 local terms energy: -148.609829 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -507.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.780183 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.526 local terms energy: -131.951043 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -497.991803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942637 (E_RNA) where: Base-Base interactions energy: -365.103 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.600 local terms energy: -135.238932 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -451.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195495 (E_RNA) where: Base-Base interactions energy: -332.057 where: short stacking energy: -126.571 Base-Backbone interact. energy: 0.161 local terms energy: -123.299282 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -383.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.522740 (E_RNA) where: Base-Base interactions energy: -280.368 where: short stacking energy: -102.794 Base-Backbone interact. energy: 1.168 local terms energy: -115.322467 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -592.231371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257946 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.289 local terms energy: -162.214292 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.876 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -558.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458647 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -146.337 Base-Backbone interact. energy: -1.098 local terms energy: -149.859119 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -40.170 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -536.938262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415723 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.116 local terms energy: -144.468100 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -43.800 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -529.003375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.866110 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.810 local terms energy: -151.602319 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -521.312068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.312068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690182 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.429 local terms energy: -145.471332 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -42.511 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -496.812440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069210 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.271 local terms energy: -123.332744 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -502.600189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.600189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371221 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -131.006 Base-Backbone interact. energy: 3.696 local terms energy: -140.762377 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -494.002245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.587201 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.265 local terms energy: -129.591828 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.328 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -460.793212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.793212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.671122 (E_RNA) where: Base-Base interactions energy: -342.588 where: short stacking energy: -129.581 Base-Backbone interact. energy: 0.024 local terms energy: -123.106432 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -367.093418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.093418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.232910 (E_RNA) where: Base-Base interactions energy: -267.435 where: short stacking energy: -102.871 Base-Backbone interact. energy: 2.706 local terms energy: -114.504567 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -592.784249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958337 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.002 local terms energy: -155.786401 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -557.439869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898648 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -152.026 Base-Backbone interact. energy: 0.586 local terms energy: -150.853680 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -539.250315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677989 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.188 local terms energy: -150.465825 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -40.860 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -534.377877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.377877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.547907 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.461 local terms energy: -145.305871 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -507.725342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091568 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.465 local terms energy: -133.405429 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -508.504225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312290 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.291 local terms energy: -134.344225 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -39.330 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -536.147044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.147044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562490 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -147.168 Base-Backbone interact. energy: -1.434 local terms energy: -139.470380 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -475.859009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.859009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.176428 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -128.890 Base-Backbone interact. energy: 0.654 local terms energy: -119.288394 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -468.562308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.766885 (E_RNA) where: Base-Base interactions energy: -339.995 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.297 local terms energy: -131.474491 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -348.806824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.806824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474563 (E_RNA) where: Base-Base interactions energy: -265.576 where: short stacking energy: -90.057 Base-Backbone interact. energy: 4.063 local terms energy: -103.960886 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 16.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -594.034498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399527 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.002 local terms energy: -163.240156 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.759 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -551.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.469571 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -150.622 Base-Backbone interact. energy: 3.585 local terms energy: -146.766577 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -41.320 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: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -550.899773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598113 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.471 local terms energy: -149.274093 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -544.893318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.893318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318951 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.040 local terms energy: -153.831350 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -496.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.519574 (E_RNA) where: Base-Base interactions energy: -366.849 where: short stacking energy: -135.953 Base-Backbone interact. energy: 0.143 local terms energy: -130.813197 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -34.345 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -485.299411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.821132 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.444 local terms energy: -132.123164 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -531.869372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203652 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -149.350 Base-Backbone interact. energy: -1.457 local terms energy: -140.530130 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -481.600844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.126509 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -130.390 Base-Backbone interact. energy: 2.381 local terms energy: -123.411625 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -479.270630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078678 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.046 local terms energy: -111.243806 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -366.698385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.698385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969451 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -97.025 Base-Backbone interact. energy: -2.026 local terms energy: -107.839520 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -593.897748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249197 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.003 local terms energy: -166.024575 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.255 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -553.566435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804899 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -149.607 Base-Backbone interact. energy: 1.733 local terms energy: -151.076502 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -551.386992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.676368 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.412 local terms energy: -150.279100 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 3.289 (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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -503.304458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.304458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227852 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -139.461 Base-Backbone interact. energy: 1.577 local terms energy: -132.796370 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -528.035786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278367 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -141.086 Base-Backbone interact. energy: 0.056 local terms energy: -134.098580 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -539.705293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.705293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129093 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -151.944 Base-Backbone interact. energy: 3.923 local terms energy: -143.587654 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -487.871914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.871914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069240 (E_RNA) where: Base-Base interactions energy: -363.964 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.407 local terms energy: -130.037234 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -482.646153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.167643 (E_RNA) where: Base-Base interactions energy: -349.971 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.500 local terms energy: -133.696402 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -475.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.694172 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.665 local terms energy: -118.000558 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -382.789924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.164144 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -97.071 Base-Backbone interact. energy: -1.742 local terms energy: -112.508632 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -561.545280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079483 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -153.468 Base-Backbone interact. energy: 0.796 local terms energy: -149.893156 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -578.763410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979281 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -159.103172 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -561.428977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383833 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.971 local terms energy: -146.178251 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -42.791 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -507.551910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.551910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653781 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -126.345 Base-Backbone interact. energy: 0.650 local terms energy: -144.036249 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -559.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020489 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -155.955 Base-Backbone interact. energy: -1.001 local terms energy: -142.597086 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -518.068405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.068405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478072 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.283 local terms energy: -127.894470 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -505.342299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655379 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -138.789 Base-Backbone interact. energy: 2.695 local terms energy: -146.586741 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -475.274044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392715 (E_RNA) where: Base-Base interactions energy: -348.160 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.436 local terms energy: -134.796919 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 8.119 (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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -477.883801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.883801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.107435 (E_RNA) where: Base-Base interactions energy: -359.333 where: short stacking energy: -130.543 Base-Backbone interact. energy: 0.450 local terms energy: -121.224102 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -361.591045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.591045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.849705 (E_RNA) where: Base-Base interactions energy: -271.155 where: short stacking energy: -101.807 Base-Backbone interact. energy: 0.180 local terms energy: -99.996750 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -558.787679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409602 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -157.092 Base-Backbone interact. energy: 1.394 local terms energy: -159.420515 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -576.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051365 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.053 local terms energy: -158.046816 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -581.242828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545736 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.002 local terms energy: -153.773226 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.976 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -562.384879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821675 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.160 local terms energy: -150.538733 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -505.312734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.312734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.260290 (E_RNA) where: Base-Base interactions energy: -369.522 where: short stacking energy: -142.702 Base-Backbone interact. energy: 0.748 local terms energy: -138.485780 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.303 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -511.328880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.056605 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -141.320 Base-Backbone interact. energy: 0.542 local terms energy: -135.330082 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -36.131 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: 57 Temperature: 1.200000 Total energy: -517.856576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.131168 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.151 local terms energy: -136.561831 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -42.660 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -492.753939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.753939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616368 (E_RNA) where: Base-Base interactions energy: -352.306 where: short stacking energy: -124.421 Base-Backbone interact. energy: 0.116 local terms energy: -141.427081 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -460.977335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850925 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -133.213 Base-Backbone interact. energy: -1.261 local terms energy: -118.092175 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -375.606316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.606316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.793943 (E_RNA) where: Base-Base interactions energy: -285.937 where: short stacking energy: -96.276 Base-Backbone interact. energy: 0.154 local terms energy: -101.011017 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 11.188 (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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -573.690409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130677 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.527 local terms energy: -156.947780 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -550.128205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003092 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -147.160 Base-Backbone interact. energy: 2.408 local terms energy: -146.832882 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -580.954473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988889 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.997 local terms energy: -159.229944 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -47.102 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -566.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284742 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -153.458 Base-Backbone interact. energy: 0.037 local terms energy: -163.724940 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -514.380145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.380145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.465121 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -133.351 Base-Backbone interact. energy: 3.143 local terms energy: -140.237700 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -38.248 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -503.813166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.463872 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.801 local terms energy: -135.300479 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -512.159011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.993271 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.111 local terms energy: -126.895852 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -40.968 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -479.035453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.035453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.005603 (E_RNA) where: Base-Base interactions energy: -347.950 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.106 local terms energy: -132.949406 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -416.230993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.067604 (E_RNA) where: Base-Base interactions energy: -305.714 where: short stacking energy: -110.664 Base-Backbone interact. energy: 0.734 local terms energy: -118.087447 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -464.264592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.177004 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.375 local terms energy: -137.358530 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -579.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291896 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.342 local terms energy: -161.769059 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.318 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -573.808355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.808355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.305593 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -158.873 Base-Backbone interact. energy: 0.525 local terms energy: -152.205786 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -45.288 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -546.656907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.656907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081497 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -142.081 Base-Backbone interact. energy: 2.198 local terms energy: -149.293914 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -39.478 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -566.258682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.592733 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.158 local terms energy: -149.702291 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -505.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652998 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -135.765 Base-Backbone interact. energy: 0.753 local terms energy: -132.956054 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -40.308 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.877575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.877575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.410065 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.002 local terms energy: -144.919875 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -39.737 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -489.958229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.958229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672592 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.588 local terms energy: -129.485326 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -470.596827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948035 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.392 local terms energy: -130.421737 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 4.351 (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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -406.301165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.301165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.026282 (E_RNA) where: Base-Base interactions energy: -315.375 where: short stacking energy: -110.047 Base-Backbone interact. energy: 7.637 local terms energy: -107.287774 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -423.427042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.520923 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -113.195 Base-Backbone interact. energy: -0.618 local terms energy: -103.015610 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -563.815619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.815619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394500 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.266 local terms energy: -151.431839 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.657 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -566.339923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428139 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.820 local terms energy: -145.069345 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -46.681 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -584.680346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921811 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.003 local terms energy: -156.983143 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.665 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -544.012316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920672 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.208 local terms energy: -144.792064 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -517.845772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.845772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.556089 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.250 local terms energy: -128.044460 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.763 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -509.803956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096076 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.242 local terms energy: -126.145010 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.083995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543006 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -137.496 Base-Backbone interact. energy: 3.833 local terms energy: -132.555380 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.876939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142818 (E_RNA) where: Base-Base interactions energy: -347.318 where: short stacking energy: -128.307 Base-Backbone interact. energy: -0.026 local terms energy: -145.799267 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -443.491132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.453897 (E_RNA) where: Base-Base interactions energy: -335.812 where: short stacking energy: -122.368 Base-Backbone interact. energy: 0.538 local terms energy: -116.478277 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -410.417504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.417504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.929049 (E_RNA) where: Base-Base interactions energy: -313.323 where: short stacking energy: -110.944 Base-Backbone interact. energy: -1.432 local terms energy: -103.174367 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -561.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184517 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.738 local terms energy: -147.594337 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -586.090507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954470 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.124 local terms energy: -164.687142 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.511 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -565.360107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818272 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.349 local terms energy: -151.754812 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -538.805688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728884 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -149.184 Base-Backbone interact. energy: 2.055 local terms energy: -159.189057 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -530.287841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910825 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -141.621 Base-Backbone interact. energy: 0.990 local terms energy: -143.592532 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -510.698458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.698458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009671 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.122 local terms energy: -139.738437 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -501.897058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.897058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.296805 (E_RNA) where: Base-Base interactions energy: -373.927 where: short stacking energy: -139.077 Base-Backbone interact. energy: 0.568 local terms energy: -130.937926 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -469.596104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.596104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.887924 (E_RNA) where: Base-Base interactions energy: -334.349 where: short stacking energy: -121.539 Base-Backbone interact. energy: 0.620 local terms energy: -139.159704 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -471.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.207726 (E_RNA) where: Base-Base interactions energy: -352.796 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.079 local terms energy: -125.332054 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 7.098 (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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -404.650807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.650807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.199336 (E_RNA) where: Base-Base interactions energy: -291.700 where: short stacking energy: -108.481 Base-Backbone interact. energy: 0.462 local terms energy: -120.960945 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -570.864967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453653 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -155.755 Base-Backbone interact. energy: -1.255 local terms energy: -154.632576 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -594.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350970 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.001 local terms energy: -169.082017 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -52.209 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -565.059468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146848 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.397 local terms energy: -154.321807 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -539.468578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.165838 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.299 local terms energy: -141.556389 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -43.898 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -539.045122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745562 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -149.847 Base-Backbone interact. energy: 0.863 local terms energy: -140.945753 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -38.121 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -507.313948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.313948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.875061 (E_RNA) where: Base-Base interactions energy: -386.442 where: short stacking energy: -144.689 Base-Backbone interact. energy: 6.734 local terms energy: -128.167273 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -470.583871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952080 (E_RNA) where: Base-Base interactions energy: -346.471 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.207 local terms energy: -124.273947 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -502.455650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.455650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877260 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -131.929 Base-Backbone interact. energy: 0.149 local terms energy: -135.143622 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -465.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.683455 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.443 local terms energy: -130.437021 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -409.444749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.444749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.213462 (E_RNA) where: Base-Base interactions energy: -300.089 where: short stacking energy: -109.795 Base-Backbone interact. energy: 0.924 local terms energy: -113.712611 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -565.467581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097049 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.514 local terms energy: -149.301562 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -42.627 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -588.736091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849802 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.168 local terms energy: -161.876541 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -561.067680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.126846 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -152.104 Base-Backbone interact. energy: 0.168 local terms energy: -153.153749 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -526.345148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.519386 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.193 local terms energy: -144.154441 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -537.174975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521253 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.990 local terms energy: -136.007669 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -38.273 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: 63 Temperature: 1.150000 Total energy: -487.814883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775877 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -125.455 Base-Backbone interact. energy: 0.960 local terms energy: -135.790690 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 1.961 (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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -495.973157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.492605 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -138.644 Base-Backbone interact. energy: 2.086 local terms energy: -129.244663 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -483.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.227284 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.075 local terms energy: -121.037892 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.838 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -451.133530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.724522 (E_RNA) where: Base-Base interactions energy: -329.936 where: short stacking energy: -127.170 Base-Backbone interact. energy: 1.128 local terms energy: -130.916704 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -388.181783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.181783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008590 (E_RNA) where: Base-Base interactions energy: -304.365 where: short stacking energy: -98.992 Base-Backbone interact. energy: 0.476 local terms energy: -87.119084 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -594.303788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575884 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.156 local terms energy: -158.746173 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.612 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -571.701232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043526 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.573 local terms energy: -144.815379 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -566.630109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742180 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -159.837 Base-Backbone interact. energy: -1.041 local terms energy: -147.791081 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -44.058 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -526.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.123655 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.680 local terms energy: -139.318889 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -39.352 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -534.277630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.277630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120817 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -147.901 Base-Backbone interact. energy: 0.352 local terms energy: -130.429061 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -38.694 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -471.220288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.220288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.915911 (E_RNA) where: Base-Base interactions energy: -356.934 where: short stacking energy: -127.028 Base-Backbone interact. energy: 8.611 local terms energy: -128.592600 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -496.722013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.917037 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -141.276 Base-Backbone interact. energy: 1.585 local terms energy: -134.440536 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -490.193465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.193465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.419537 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -137.671 Base-Backbone interact. energy: 0.868 local terms energy: -139.758498 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -44.038 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -466.579092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.481452 (E_RNA) where: Base-Base interactions energy: -339.964 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.099 local terms energy: -130.418637 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 3.902 (S_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: 64 Temperature: 1.350000 Total energy: -380.403040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.403040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414799 (E_RNA) where: Base-Base interactions energy: -273.887 where: short stacking energy: -93.238 Base-Backbone interact. energy: 1.606 local terms energy: -113.133111 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -595.203068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642302 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.279 local terms energy: -166.440546 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -563.779841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224656 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.422 local terms energy: -148.719397 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -44.407 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -557.508619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808062 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -155.620 Base-Backbone interact. energy: 0.437 local terms energy: -151.209137 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -43.539 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -546.495889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.052572 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -141.187 Base-Backbone interact. energy: 1.291 local terms energy: -159.185055 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -43.624 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -529.846214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235850 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -145.438 Base-Backbone interact. energy: 0.987 local terms energy: -139.649789 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -40.723 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -507.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646973 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -141.144 Base-Backbone interact. energy: 0.281 local terms energy: -135.251296 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -484.820036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.417335 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.319 local terms energy: -133.361159 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -37.602 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -461.061336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.061336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.870426 (E_RNA) where: Base-Base interactions energy: -329.655 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.654 local terms energy: -142.561299 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 11.809 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -479.056268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947145 (E_RNA) where: Base-Base interactions energy: -355.471 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.018 local terms energy: -125.458148 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.891 (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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -390.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.416041 (E_RNA) where: Base-Base interactions energy: -281.008 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.620 local terms energy: -116.788591 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -605.922748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.291733 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.000 local terms energy: -167.037377 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.268 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -571.392269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.392269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584081 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.863 local terms energy: -155.168079 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -41.908 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -557.577270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747640 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.397 local terms energy: -147.394437 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -542.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436107 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -148.031 Base-Backbone interact. energy: 4.535 local terms energy: -155.763625 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -522.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.114577 (E_RNA) where: Base-Base interactions energy: -378.690 where: short stacking energy: -141.915 Base-Backbone interact. energy: 0.969 local terms energy: -146.172695 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -511.859293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537314 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.213 local terms energy: -136.903037 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -469.182538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.182538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952210 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -135.199 Base-Backbone interact. energy: 2.880 local terms energy: -114.554888 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -467.827273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431014 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.643 local terms energy: -133.313744 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -461.249416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.249416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799454 (E_RNA) where: Base-Base interactions energy: -347.040 where: short stacking energy: -127.837 Base-Backbone interact. energy: 2.630 local terms energy: -120.390173 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -401.882920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.882920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.197962 (E_RNA) where: Base-Base interactions energy: -301.170 where: short stacking energy: -104.170 Base-Backbone interact. energy: 4.278 local terms energy: -107.306063 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -24.709 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -605.202821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.202821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.278585 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -176.324002 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -570.202734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422707 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.718 local terms energy: -162.475121 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -558.972879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442939 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.424 local terms energy: -145.455406 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -42.562 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: 67 Temperature: 1.050000 Total energy: -537.276594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.276594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534930 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.427 local terms energy: -141.029081 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -531.041731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409281 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -141.628 Base-Backbone interact. energy: 5.355 local terms energy: -151.965879 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -503.963476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.963476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083198 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.355 local terms energy: -134.441835 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -501.050445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500415 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.141 local terms energy: -131.517859 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -483.595987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143381 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.168 local terms energy: -129.640789 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -470.031660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.056619 (E_RNA) where: Base-Base interactions energy: -338.985 where: short stacking energy: -134.227 Base-Backbone interact. energy: 0.516 local terms energy: -140.587539 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -406.288309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.288309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.482390 (E_RNA) where: Base-Base interactions energy: -309.547 where: short stacking energy: -93.538 Base-Backbone interact. energy: 0.518 local terms energy: -103.453168 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 6.194 (S_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: 68 Temperature: 0.900000 Total energy: -572.236929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388495 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.718 local terms energy: -154.329413 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -591.188647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306529 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.002 local terms energy: -163.608510 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -559.918923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.918923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519130 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.298 local terms energy: -151.109654 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -44.563 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: 68 Temperature: 1.050000 Total energy: -522.826192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366236 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.775 local terms energy: -143.197677 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.454 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -528.404524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696415 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -145.902 Base-Backbone interact. energy: 2.827 local terms energy: -139.540840 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -521.147217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.675669 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -143.351 Base-Backbone interact. energy: 2.189 local terms energy: -133.251273 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -491.872966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.872966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.040960 (E_RNA) where: Base-Base interactions energy: -356.868 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.272 local terms energy: -135.900972 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -499.416343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.834073 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.179 local terms energy: -142.487710 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -459.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790610 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.526 local terms energy: -127.652866 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -380.295857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.141798 (E_RNA) where: Base-Base interactions energy: -277.040 where: short stacking energy: -100.000 Base-Backbone interact. energy: 1.050 local terms energy: -108.152261 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 3.846 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -575.079697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211539 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -155.649 Base-Backbone interact. energy: -1.069 local terms energy: -154.405084 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -568.657782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342351 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.714 local terms energy: -156.798055 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -45.586 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -591.031423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203086 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.000 local terms energy: -159.578581 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -541.568682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460285 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -151.535 Base-Backbone interact. energy: 2.210 local terms energy: -144.181050 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -39.004 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -516.359050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.596111 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.529 local terms energy: -146.064969 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.473 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -498.883292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852208 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -133.216 Base-Backbone interact. energy: 0.811 local terms energy: -132.087348 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -487.526399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101252 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.849 local terms energy: -118.369379 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -36.165 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -460.672238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.672238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.076695 (E_RNA) where: Base-Base interactions energy: -348.343 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.543 local terms energy: -117.850557 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -497.009945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.009945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.341443 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.264 local terms energy: -121.315369 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -38.485 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: 69 Temperature: 1.350000 Total energy: -354.991830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.991830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.317538 (E_RNA) where: Base-Base interactions energy: -272.464 where: short stacking energy: -97.057 Base-Backbone interact. energy: 1.622 local terms energy: -94.475795 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 10.326 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -580.580047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620233 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.109 local terms energy: -155.006138 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -561.088583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156756 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -155.469 Base-Backbone interact. energy: 0.462 local terms energy: -148.758176 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -46.942 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.523086 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.133 local terms energy: -161.863970 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.918 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: 70 Temperature: 1.050000 Total energy: -543.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.524419 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -147.914 Base-Backbone interact. energy: 1.817 local terms energy: -145.955682 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -522.699101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.908912 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -140.011 Base-Backbone interact. energy: 1.079 local terms energy: -152.148591 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -520.698380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800459 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -145.120 Base-Backbone interact. energy: 0.234 local terms energy: -136.735710 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -471.607032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.607032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840859 (E_RNA) where: Base-Base interactions energy: -341.279 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.188 local terms energy: -140.373375 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 10.234 (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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -486.816933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.816933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.401977 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -134.451 Base-Backbone interact. energy: -1.315 local terms energy: -123.983128 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 3.585 (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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -489.249837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775237 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.361 local terms energy: -133.712914 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -41.071 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -331.498337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.677385 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.212 local terms energy: -99.077289 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -581.337117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751651 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.075 local terms energy: -162.278539 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -592.512263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.512263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686652 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.001 local terms energy: -163.215373 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.721 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -556.271563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507310 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.220 local terms energy: -154.139681 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -45.630 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -526.071501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.071501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.665538 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.661 local terms energy: -133.950783 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -34.048 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -538.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.188809 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -151.546 Base-Backbone interact. energy: 1.912 local terms energy: -140.483001 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -496.815604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008444 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.264 local terms energy: -134.203280 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -511.173140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.173140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805711 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -130.670 Base-Backbone interact. energy: -1.509 local terms energy: -135.393672 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -504.752735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.752735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.930078 (E_RNA) where: Base-Base interactions energy: -363.739 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.032 local terms energy: -142.159121 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -491.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373929 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.678 local terms energy: -124.621986 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -387.843509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.843509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.637972 (E_RNA) where: Base-Base interactions energy: -294.740 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.633 local terms energy: -96.264210 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 3.794 (S_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: 72 Temperature: 0.900000 Total energy: -599.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450055 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -165.801956 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -577.330890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545079 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.249 local terms energy: -165.506133 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.836 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -564.943465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182235 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.227 local terms energy: -154.893105 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -529.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169313 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.051 local terms energy: -138.726820 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -534.440911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.946253 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -152.396 Base-Backbone interact. energy: 0.361 local terms energy: -136.756709 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -490.007954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.007954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276913 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -132.336 Base-Backbone interact. energy: 0.423 local terms energy: -134.972366 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 5.269 (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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -517.924281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.182160 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.155 local terms energy: -129.702174 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -500.679388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218113 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.248 local terms energy: -131.471432 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -40.007 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -478.419450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.419450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.001556 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -127.079 Base-Backbone interact. energy: 1.333 local terms energy: -124.134429 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -411.012941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.012941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363746 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -111.053 Base-Backbone interact. energy: -0.465 local terms energy: -109.865960 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -597.977458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065434 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.575 local terms energy: -167.867820 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -571.860851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886621 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.292 local terms energy: -154.588899 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.238 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -566.267090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003798 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.005 local terms energy: -155.141736 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -532.692658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668322 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -146.417 Base-Backbone interact. energy: 1.730 local terms energy: -139.103575 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -533.724255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.724255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710720 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -147.742 Base-Backbone interact. energy: 1.502 local terms energy: -141.698343 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -528.824596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107099 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -141.779 Base-Backbone interact. energy: 2.566 local terms energy: -135.403332 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -459.602803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.444990 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.059 local terms energy: -128.360132 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.688866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.487277 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -143.248 Base-Backbone interact. energy: 1.460 local terms energy: -127.675198 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -486.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.051012 (E_RNA) where: Base-Base interactions energy: -361.883 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.022 local terms energy: -127.146116 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -43.748 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -449.630596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.630596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.818634 (E_RNA) where: Base-Base interactions energy: -333.649 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.364 local terms energy: -117.805808 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -570.941791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.941791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267864 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.414 local terms energy: -164.069026 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -588.418867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873150 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.000 local terms energy: -167.869261 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -557.746203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.746203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072096 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.208 local terms energy: -149.130480 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -45.303 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: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -537.977627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250452 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.457 local terms energy: -139.676639 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -534.354067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.354067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.882590 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -145.403 Base-Backbone interact. energy: -1.543 local terms energy: -138.520275 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -520.351324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038647 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -143.849 Base-Backbone interact. energy: -1.165 local terms energy: -141.520860 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -506.224517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.752208 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -135.319 Base-Backbone interact. energy: 0.346 local terms energy: -145.430063 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -451.704565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.436971 (E_RNA) where: Base-Base interactions energy: -334.082 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.154 local terms energy: -120.200895 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.732 (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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.404149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.404149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.110029 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -126.425 Base-Backbone interact. energy: 0.006 local terms energy: -130.766575 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 3.706 (S_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: 74 Temperature: 1.350000 Total energy: -479.465384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.465384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486335 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.486 local terms energy: -121.479385 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -580.338351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858283 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.425 local terms energy: -156.324936 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -47.079 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -587.982673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158148 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.000 local terms energy: -159.798657 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.215 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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -558.620976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705514 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.107 local terms energy: -151.541189 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -530.580937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186378 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -144.964 Base-Backbone interact. energy: 3.623 local terms energy: -147.115354 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -521.711188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.711188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674471 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -145.671 Base-Backbone interact. energy: 0.501 local terms energy: -140.636787 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.749 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -518.479790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.201046 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -143.941 Base-Backbone interact. energy: 3.607 local terms energy: -135.456809 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -511.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.381406 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -146.551 Base-Backbone interact. energy: -1.371 local terms energy: -133.914869 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -470.092609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.092609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.280541 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -130.531 Base-Backbone interact. energy: 7.920 local terms energy: -116.596270 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -437.041122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.041122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573848 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.264 local terms energy: -113.762111 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 4.533 (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: 75 Temperature: 1.350000 Total energy: -483.909316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.909316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499277 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -135.355 Base-Backbone interact. energy: 1.213 local terms energy: -141.960518 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.665 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.616702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769874 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.158 local terms energy: -164.189243 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -46.906 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -567.626107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293812 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.009 local terms energy: -155.462615 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -46.564 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.389955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576242 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.195 local terms energy: -153.326190 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -539.083285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.652648 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -141.260 Base-Backbone interact. energy: 0.395 local terms energy: -152.629682 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.746745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366471 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -146.364 Base-Backbone interact. energy: -1.446 local terms energy: -146.967044 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -42.336 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -521.919178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.919178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.384882 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -144.041 Base-Backbone interact. energy: 2.052 local terms energy: -139.874608 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -515.108272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.438697 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -134.202 Base-Backbone interact. energy: 0.553 local terms energy: -140.785809 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.912 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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -476.323634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.908705 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -128.383 Base-Backbone interact. energy: -1.040 local terms energy: -120.318978 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.881 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.917676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.917676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.260060 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.006 local terms energy: -137.394461 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -433.001858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.001858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.562101 (E_RNA) where: Base-Base interactions energy: -334.846 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.367 local terms energy: -102.349015 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -601.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701887 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.001 local terms energy: -165.275689 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -572.966471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162976 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.004 local terms energy: -151.020812 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -562.610574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709921 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.122 local terms energy: -152.502384 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -540.065248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.065248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.664033 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -147.121 Base-Backbone interact. energy: 1.012 local terms energy: -147.606838 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -535.965526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905410 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.027 local terms energy: -148.456530 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -514.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918673 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -143.004 Base-Backbone interact. energy: 1.186 local terms energy: -147.318882 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 3.279 (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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -511.348534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322607 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.607 local terms energy: -139.368898 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.583 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -496.906798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.906798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.046098 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.176 local terms energy: -135.769461 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -469.130475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.130475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.958868 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -124.112 Base-Backbone interact. energy: -1.803 local terms energy: -112.470852 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -440.477601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.477601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.273915 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.010 local terms energy: -127.859648 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -602.215769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291652 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.330 local terms energy: -166.789116 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -565.164223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.511410 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.718170 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -564.620054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.620054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796413 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.057 local terms energy: -149.845188 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -537.330496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886378 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -138.598 Base-Backbone interact. energy: 1.769 local terms energy: -147.646605 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -514.596137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.596137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102752 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.578 local terms energy: -132.402246 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.962 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -516.784396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.784396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.407208 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.249 local terms energy: -140.453443 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -36.894 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -514.087085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.335747 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -138.020 Base-Backbone interact. energy: 1.143 local terms energy: -126.264687 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -485.799733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103310 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.029 local terms energy: -130.219781 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -480.881051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.881051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.259126 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -133.828 Base-Backbone interact. energy: 1.726 local terms energy: -140.691769 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -435.156280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.156280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.476572 (E_RNA) where: Base-Base interactions energy: -318.138 where: short stacking energy: -117.200 Base-Backbone interact. energy: -0.078 local terms energy: -123.260512 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -598.869586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103483 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.000 local terms energy: -157.750353 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.093 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -573.077319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133177 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.008 local terms energy: -155.004014 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -565.907096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.235284 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.097 local terms energy: -151.191013 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -534.827191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.827191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067667 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.478 local terms energy: -141.535763 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -514.159031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.159031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537369 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.702 local terms energy: -139.022568 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -521.286885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.286885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333564 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -138.290 Base-Backbone interact. energy: 1.082 local terms energy: -154.961463 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -508.321072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.321072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.176295 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.858 local terms energy: -132.075676 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -40.581 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -511.053844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.053844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548590 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.551 local terms energy: -135.772059 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -478.645552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.645552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316079 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.581 local terms energy: -127.934089 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -421.803062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.260388 (E_RNA) where: Base-Base interactions energy: -319.078 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.080 local terms energy: -106.102275 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -577.617156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751818 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.002 local terms energy: -156.838682 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -599.208863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.528121 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.173 local terms energy: -164.028782 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -562.421200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876845 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -154.454 Base-Backbone interact. energy: 0.060 local terms energy: -150.387657 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -43.003 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -555.309795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582099 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.042 local terms energy: -147.710740 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -44.639 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -539.244791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.894251 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -153.332 Base-Backbone interact. energy: 3.855 local terms energy: -147.369509 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -41.287 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -530.540449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.540449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832965 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -156.238 Base-Backbone interact. energy: 5.142 local terms energy: -134.857313 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -510.202332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.892615 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -146.220 Base-Backbone interact. energy: 1.156 local terms energy: -136.402026 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -36.514 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: 80 Temperature: 1.250000 Total energy: -481.395206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.395206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983975 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -127.241 Base-Backbone interact. energy: 2.723 local terms energy: -126.010312 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -472.633181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.633181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.916306 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.095 local terms energy: -133.478842 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -445.855181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.855181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.079030 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.403 local terms energy: -123.313983 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 6.224 (S_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: 81 Temperature: 0.900000 Total energy: -574.658964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251160 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.070 local terms energy: -155.234903 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.367563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607322 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -169.178632 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.048 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -548.917463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518890 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.742 local terms energy: -149.791737 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -534.179644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.179644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294752 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -145.249 Base-Backbone interact. energy: 2.004 local terms energy: -145.004495 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -549.274760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545530 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.307 local terms energy: -146.333082 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -529.342141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.342141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404307 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.526 local terms energy: -140.317163 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -39.846 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -521.445385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102249 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.462 local terms energy: -140.178334 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -466.846524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.846524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.176173 (E_RNA) where: Base-Base interactions energy: -344.730 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.243 local terms energy: -126.203053 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.927 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -484.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255983 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -138.223 Base-Backbone interact. energy: 1.513 local terms energy: -134.690887 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -411.759513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.759513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.897451 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.382 local terms energy: -112.890232 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -590.274347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743212 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.001 local terms energy: -164.115306 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -571.670891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.670891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788109 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.181 local terms energy: -149.010998 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -542.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560311 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -147.822 Base-Backbone interact. energy: -1.062 local terms energy: -150.894382 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 5.126 (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: 82 Temperature: 1.050000 Total energy: -545.452933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959766 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -145.569 Base-Backbone interact. energy: 0.740 local terms energy: -145.041412 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.380 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -547.596925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998063 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.026 local terms energy: -149.723002 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -520.773244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.708481 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -143.212 Base-Backbone interact. energy: -0.703 local terms energy: -138.517531 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 4.935 (S_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: 82 Temperature: 1.200000 Total energy: -513.658241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126432 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -143.893 Base-Backbone interact. energy: 0.286 local terms energy: -133.178300 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 3.468 (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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -479.834229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.834229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.168237 (E_RNA) where: Base-Base interactions energy: -354.650 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.128 local terms energy: -127.390230 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -478.363647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.363647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842916 (E_RNA) where: Base-Base interactions energy: -348.902 where: short stacking energy: -129.855 Base-Backbone interact. energy: 0.920 local terms energy: -132.860306 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -38.319 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -440.535064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.535064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.031858 (E_RNA) where: Base-Base interactions energy: -317.606 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.197 local terms energy: -127.228525 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -34.811 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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -597.661876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.746648 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.000 local terms energy: -165.827977 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.534 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -573.138767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308087 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.206 local terms energy: -157.526967 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -45.562 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -538.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190425 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.437 local terms energy: -145.299397 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -548.348870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.348870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844953 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.002 local terms energy: -153.974861 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -525.951572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.951572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014781 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -140.990 Base-Backbone interact. energy: 0.161 local terms energy: -146.491812 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -509.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.746802 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.862 local terms energy: -144.496392 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.368 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -525.884621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172413 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.317 local terms energy: -141.042661 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.236164 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.369 local terms energy: -134.131956 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -42.120 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -468.570060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.570060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.476282 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -122.416 Base-Backbone interact. energy: 0.107 local terms energy: -131.635311 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -427.671177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.671177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.204288 (E_RNA) where: Base-Base interactions energy: -311.640 where: short stacking energy: -110.885 Base-Backbone interact. energy: 2.101 local terms energy: -120.665343 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -572.928173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455408 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.634 local terms energy: -159.028790 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -590.062734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194348 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.041 local terms energy: -162.710928 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -563.704440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077806 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.133 local terms energy: -156.760728 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -528.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.051889 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -148.044 Base-Backbone interact. energy: 0.736 local terms energy: -138.141754 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.640 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -523.458618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.458618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960622 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -140.629 Base-Backbone interact. energy: 2.076 local terms energy: -149.689895 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -522.798046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.113199 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -143.670 Base-Backbone interact. energy: 2.048 local terms energy: -134.731516 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -500.969844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.969844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325102 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.223 local terms energy: -127.167648 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 1.355 (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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -529.467235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530852 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -150.156 Base-Backbone interact. energy: 2.104 local terms energy: -134.165689 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -39.946 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -442.392343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.392343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595751 (E_RNA) where: Base-Base interactions energy: -318.987 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.717 local terms energy: -132.891675 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -454.789829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.789829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.737604 (E_RNA) where: Base-Base interactions energy: -335.783 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.090 local terms energy: -121.864655 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -587.385651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638942 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.306 local terms energy: -163.187131 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -580.674487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209276 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.357624 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -576.400678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599650 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.038 local terms energy: -163.676025 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -527.641667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616945 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -140.168 Base-Backbone interact. energy: 0.481 local terms energy: -148.042468 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -39.927 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -519.388452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.388452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574531 (E_RNA) where: Base-Base interactions energy: -374.665 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.301 local terms energy: -146.608743 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 2.186 (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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -518.604496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278950 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.841 local terms energy: -142.359753 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -38.863 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -502.506455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.506455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.070920 (E_RNA) where: Base-Base interactions energy: -368.806 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.142 local terms energy: -134.122843 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.814 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -502.785044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.785044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.072739 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -142.812 Base-Backbone interact. energy: 0.837 local terms energy: -122.868548 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -435.493336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.493336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737325 (E_RNA) where: Base-Base interactions energy: -319.238 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.577 local terms energy: -123.923076 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -451.926987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.961080 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.004 local terms energy: -137.279504 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 5.034 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -598.578472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708692 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.123 local terms energy: -157.908107 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.987 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -586.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549149 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.029 local terms energy: -167.887619 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.295 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -585.384383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469401 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.250 local terms energy: -167.868423 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -539.040372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460790 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -144.078 Base-Backbone interact. energy: -1.109 local terms energy: -153.795943 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 3.420 (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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -521.698255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.698255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504875 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -136.126 Base-Backbone interact. energy: 0.162 local terms energy: -146.163174 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -40.036 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -501.159663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.149745 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.549 local terms energy: -133.704409 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -490.563378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.563378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151651 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -135.624 Base-Backbone interact. energy: 1.118 local terms energy: -117.886839 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -499.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329307 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.752 local terms energy: -129.827114 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -36.400 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -452.168559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.168559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.507710 (E_RNA) where: Base-Base interactions energy: -332.628 where: short stacking energy: -125.031 Base-Backbone interact. energy: -0.634 local terms energy: -125.245730 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 6.339 (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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -454.381022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.381022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973810 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.005 local terms energy: -115.744383 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 2.593 (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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -592.869704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927658 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.000 local terms energy: -162.768600 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -587.161596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368128 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.160 local terms energy: -151.212220 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.606 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -583.320908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454194 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.299 local terms energy: -159.008221 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -548.560953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.560953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802713 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -146.677 Base-Backbone interact. energy: -1.048 local terms energy: -147.174801 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -527.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134857 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -139.497 Base-Backbone interact. energy: 1.423 local terms energy: -141.375813 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -506.805417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.156125 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -145.892 Base-Backbone interact. energy: 0.813 local terms energy: -123.389896 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -490.332050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.332050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.291099 (E_RNA) where: Base-Base interactions energy: -361.337 where: short stacking energy: -126.548 Base-Backbone interact. energy: 0.634 local terms energy: -133.588320 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -457.087169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.087169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.006148 (E_RNA) where: Base-Base interactions energy: -342.048 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.086 local terms energy: -118.871692 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -485.274849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.274849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144490 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.386 local terms energy: -121.045749 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -458.275205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.898255 (E_RNA) where: Base-Base interactions energy: -333.150 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.029 local terms energy: -128.719351 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -589.131174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332369 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -164.147862 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -586.251689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308010 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -159.092203 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -585.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.257302 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.008 local terms energy: -161.132809 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -536.260507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.647357 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -140.577 Base-Backbone interact. energy: -1.616 local terms energy: -141.675739 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -509.932240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.323894 (E_RNA) where: Base-Base interactions energy: -366.443 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.419 local terms energy: -145.462793 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -514.340395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.340395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019553 (E_RNA) where: Base-Base interactions energy: -368.512 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.576 local terms energy: -145.931502 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -42.410 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -500.679653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.558215 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -143.179 Base-Backbone interact. energy: 0.033 local terms energy: -125.121079 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -39.395 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -442.736482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.736482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.689858 (E_RNA) where: Base-Base interactions energy: -322.940 where: short stacking energy: -126.431 Base-Backbone interact. energy: 1.750 local terms energy: -127.499265 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 5.953 (S_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: 88 Temperature: 1.300000 Total energy: -481.362403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.362403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.696473 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.205 local terms energy: -133.400533 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -493.363280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.363280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001114 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -130.013 Base-Backbone interact. energy: 1.189 local terms energy: -125.932314 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -42.795 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -590.572797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858291 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.008 local terms energy: -162.162002 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.364 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -588.461369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.062876 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.001 local terms energy: -158.119091 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.875 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -588.112212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045596 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.018 local terms energy: -166.640506 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -526.888744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402408 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.346 local terms energy: -147.180781 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -40.744 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -526.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.552197 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.128 local terms energy: -143.746776 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.117 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -512.000957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.000957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.464529 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.886 local terms energy: -135.014212 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -508.286277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.286277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668539 (E_RNA) where: Base-Base interactions energy: -373.882 where: short stacking energy: -143.762 Base-Backbone interact. energy: 1.369 local terms energy: -136.155645 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -477.361644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212522 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -129.371 Base-Backbone interact. energy: 0.101 local terms energy: -124.282734 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -432.802033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.802033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.662876 (E_RNA) where: Base-Base interactions energy: -326.606 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.109 local terms energy: -120.978895 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 13.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -494.299339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.334364 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -137.941 Base-Backbone interact. energy: 0.245 local terms energy: -130.007656 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -41.182 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -598.682283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.890874 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.043 local terms energy: -163.496582 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -589.017646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156527 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -159.615617 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -591.541627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933280 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.002 local terms energy: -172.041160 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -528.304748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619905 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.051 local terms energy: -143.383736 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.807 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -523.513319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480021 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.966 local terms energy: -135.925892 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -528.385947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040135 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.662 local terms energy: -138.344896 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 3.654 (S_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: -495.545120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.545120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476782 (E_RNA) where: Base-Base interactions energy: -364.466 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.369 local terms energy: -132.641219 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -484.333916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.142204 (E_RNA) where: Base-Base interactions energy: -355.975 where: short stacking energy: -133.546 Base-Backbone interact. energy: 1.436 local terms energy: -130.603633 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.323 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -492.301787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.301787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666676 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -134.912 Base-Backbone interact. energy: 0.505 local terms energy: -129.630215 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -447.031296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.031296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.819038 (E_RNA) where: Base-Base interactions energy: -329.060 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.068 local terms energy: -122.690707 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -595.708334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008976 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.740 local terms energy: -162.890850 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.008497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382403 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.175 local terms energy: -164.019626 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -584.524200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620986 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.211 local terms energy: -166.955977 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.989 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -535.549401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.549401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.115356 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -154.102 Base-Backbone interact. energy: 1.716 local terms energy: -143.263257 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -40.239 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -516.059391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077494 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -136.659 Base-Backbone interact. energy: 1.555 local terms energy: -146.052655 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -532.719507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.719507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.372728 (E_RNA) where: Base-Base interactions energy: -401.100 where: short stacking energy: -145.375 Base-Backbone interact. energy: 1.580 local terms energy: -133.852732 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -37.275 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -494.510252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.592616 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -139.772 Base-Backbone interact. energy: -1.350 local terms energy: -120.055299 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -495.603160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.595422 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.988 local terms energy: -138.213126 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.119 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -493.583546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338995 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -140.870 Base-Backbone interact. energy: 1.032 local terms energy: -130.233783 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -420.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264662 (E_RNA) where: Base-Base interactions energy: -309.100 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.858 local terms energy: -118.022658 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 5.345 (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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -593.895398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130945 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.047 local terms energy: -161.473127 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.029937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197163 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.554479 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -584.616896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909369 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.001 local terms energy: -161.352924 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -528.897782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.897782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663445 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -135.315 Base-Backbone interact. energy: 0.351 local terms energy: -144.303291 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -523.423756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.372225 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.410 local terms energy: -139.484134 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -40.049 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -505.280154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.589585 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.675 local terms energy: -135.936315 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -39.311 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -506.275854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974392 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.013 local terms energy: -135.468270 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -497.984118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565730 (E_RNA) where: Base-Base interactions energy: -363.883 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.173 local terms energy: -135.510266 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 1.582 (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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -488.649276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864537 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -141.223 Base-Backbone interact. energy: 3.217 local terms energy: -108.938984 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -419.840628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.840628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.011654 (E_RNA) where: Base-Base interactions energy: -298.020 where: short stacking energy: -110.505 Base-Backbone interact. energy: 1.774 local terms energy: -127.765239 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -601.215515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938350 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.001 local terms energy: -166.913583 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -596.979456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.979456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201320 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.000 local terms energy: -167.414184 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.505 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.070709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125467 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.003 local terms energy: -168.234767 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -536.983421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398204 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -144.084 Base-Backbone interact. energy: -2.289 local terms energy: -142.047652 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -529.902956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.902956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141204 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.033 local terms energy: -147.632551 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -509.513549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.513549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487408 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.372 local terms energy: -123.795266 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.974 (S_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: 93 Temperature: 1.200000 Total energy: -518.124081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.124081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757609 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.466 local terms energy: -134.827391 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -499.103053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.258610 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.698 local terms energy: -112.772054 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -9.810 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.324 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: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -464.970851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.970851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.621363 (E_RNA) where: Base-Base interactions energy: -333.318 where: short stacking energy: -127.230 Base-Backbone interact. energy: 7.666 local terms energy: -143.970100 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -38.261 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -429.997672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.997672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.768554 (E_RNA) where: Base-Base interactions energy: -311.728 where: short stacking energy: -112.684 Base-Backbone interact. energy: 0.077 local terms energy: -126.117386 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.987149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271634 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.124 local terms energy: -161.899970 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.043 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -584.054792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676964 (E_RNA) where: Base-Base interactions energy: -431.617 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.007 local terms energy: -153.053300 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -584.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172205 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.000 local terms energy: -160.832967 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -533.685552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662850 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -141.637 Base-Backbone interact. energy: -1.476 local terms energy: -145.356068 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 1.977 (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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -514.964797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.265185 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.072 local terms energy: -136.832193 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -39.646 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -511.259992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744324 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -141.910 Base-Backbone interact. energy: 3.222 local terms energy: -134.143072 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -515.263283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.263283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.282211 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.839 local terms energy: -131.935096 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -494.111731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.111731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576638 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -141.496 Base-Backbone interact. energy: -1.409 local terms energy: -122.144831 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -468.670484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.670484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.781871 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -122.055 Base-Backbone interact. energy: -0.847 local terms energy: -140.285961 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -425.578336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.578336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.343387 (E_RNA) where: Base-Base interactions energy: -323.620 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.053 local terms energy: -106.671285 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -589.999495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132309 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.215 local terms energy: -161.247667 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -49.620 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093192 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.005 local terms energy: -166.383252 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -579.067583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166664 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.153 local terms energy: -156.378612 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -521.067628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429443 (E_RNA) where: Base-Base interactions energy: -386.313 where: short stacking energy: -145.553 Base-Backbone interact. energy: 0.153 local terms energy: -139.269495 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -530.213658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584406 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -144.134 Base-Backbone interact. energy: 0.701 local terms energy: -142.327034 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -37.791 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.938056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.938056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.368295 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -147.821 Base-Backbone interact. energy: 1.762 local terms energy: -139.363449 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.153314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.153314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134553 (E_RNA) where: Base-Base interactions energy: -380.482 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.028 local terms energy: -129.623833 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -491.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.201560 (E_RNA) where: Base-Base interactions energy: -358.728 where: short stacking energy: -130.340 Base-Backbone interact. energy: -0.236 local terms energy: -133.237214 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -39.545 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -451.277813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.908623 (E_RNA) where: Base-Base interactions energy: -336.483 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.037 local terms energy: -119.388447 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -390.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.768637 (E_RNA) where: Base-Base interactions energy: -283.190 where: short stacking energy: -97.604 Base-Backbone interact. energy: 0.818 local terms energy: -114.397459 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -594.424152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593638 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.004 local terms energy: -163.643241 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -592.955440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.955440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103400 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.131 local terms energy: -166.031706 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -600.737068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792053 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.003 local terms energy: -172.570034 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -538.998391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202677 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -146.169 Base-Backbone interact. energy: -2.249 local terms energy: -140.145643 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -535.368113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.966957 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.259 local terms energy: -140.287491 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -509.378741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.378741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.899107 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.882 local terms energy: -135.850739 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -504.883568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.883568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520682 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -128.714 Base-Backbone interact. energy: -1.110 local terms energy: -141.255524 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -505.290381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.125775 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -143.030 Base-Backbone interact. energy: 1.894 local terms energy: -133.596348 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -446.539299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.539299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.496557 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -116.978 Base-Backbone interact. energy: 1.031 local terms energy: -118.788967 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.957 (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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -401.090183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.090183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.073623 (E_RNA) where: Base-Base interactions energy: -296.257 where: short stacking energy: -114.852 Base-Backbone interact. energy: 2.885 local terms energy: -114.701374 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -595.273727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484603 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.246178 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.697 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -591.976775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107122 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.016 local terms energy: -158.752926 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -587.372450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923340 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.239 local terms energy: -157.445127 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.039 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -537.081616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690334 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.805 local terms energy: -133.797682 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -41.042 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -521.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934381 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -150.813 Base-Backbone interact. energy: 3.380 local terms energy: -126.984185 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -520.324399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.324399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128985 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -142.486 Base-Backbone interact. energy: 1.348 local terms energy: -141.083631 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -42.447 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -511.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961820 (E_RNA) where: Base-Base interactions energy: -385.227 where: short stacking energy: -142.804 Base-Backbone interact. energy: 0.188 local terms energy: -127.890075 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -508.731091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.731091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084359 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -142.446 Base-Backbone interact. energy: 0.562 local terms energy: -136.936829 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -448.732924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.073782 (E_RNA) where: Base-Base interactions energy: -338.067 where: short stacking energy: -121.042 Base-Backbone interact. energy: 1.847 local terms energy: -113.853299 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -35.472 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -409.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.993772 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -99.930 Base-Backbone interact. energy: 0.211 local terms energy: -105.296859 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 10.212 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -598.763935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.763935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034322 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.097 local terms energy: -172.304817 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -587.023915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180887 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.002 local terms energy: -162.046636 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -586.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919190 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.000 local terms energy: -167.278406 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -537.592021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.592021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967646 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -144.446 Base-Backbone interact. energy: 0.533 local terms energy: -150.552321 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.149 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -535.127973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916088 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.965 local terms energy: -152.584681 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 4.788 (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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -528.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.795401 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -151.677 Base-Backbone interact. energy: 4.421 local terms energy: -143.366365 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -514.110859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.110859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.634004 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.396 local terms energy: -136.174440 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -494.760526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.760526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113056 (E_RNA) where: Base-Base interactions energy: -355.183 where: short stacking energy: -126.521 Base-Backbone interact. energy: 4.604 local terms energy: -144.533955 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -453.901422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.901422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.173194 (E_RNA) where: Base-Base interactions energy: -342.609 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.486 local terms energy: -113.077603 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -32.038 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: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -399.912993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.912993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.213403 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.286 local terms energy: -119.168771 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 11.300 (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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.834387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131243 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.024 local terms energy: -164.379244 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -582.113055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294588 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.244 local terms energy: -165.000273 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -583.047732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267670 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.220 local terms energy: -166.628666 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.001 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: 99 Temperature: 1.050000 Total energy: -539.297478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.664762 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.486 local terms energy: -149.086231 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -41.324 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: 99 Temperature: 1.100000 Total energy: -527.676189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934063 (E_RNA) where: Base-Base interactions energy: -385.401 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.565 local terms energy: -141.967813 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -521.845242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.872458 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.243 local terms energy: -139.549314 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -499.633104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150248 (E_RNA) where: Base-Base interactions energy: -376.543 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.997 local terms energy: -123.609980 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -35.485 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -448.286238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.286238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.891199 (E_RNA) where: Base-Base interactions energy: -327.215 where: short stacking energy: -119.533 Base-Backbone interact. energy: 0.546 local terms energy: -128.221812 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 6.605 (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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -483.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.773754 (E_RNA) where: Base-Base interactions energy: -358.206 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.288 local terms energy: -127.279755 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -38.117 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -386.405796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.405796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.254161 (E_RNA) where: Base-Base interactions energy: -287.842 where: short stacking energy: -104.780 Base-Backbone interact. energy: 0.186 local terms energy: -102.598617 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -595.014940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157123 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.050 local terms energy: -159.674341 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -585.077276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234381 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.506564 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.227 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.022672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.022672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482831 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.002 local terms energy: -161.341573 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.377 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -546.568584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.568584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128148 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -149.067 Base-Backbone interact. energy: 0.390 local terms energy: -142.825150 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -518.496255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.496255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634677 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -145.526 Base-Backbone interact. energy: 1.040 local terms energy: -139.902773 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -516.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.629519 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -138.389 Base-Backbone interact. energy: 0.045 local terms energy: -142.366676 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -37.995 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -499.518343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.518343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281318 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -143.282 Base-Backbone interact. energy: 1.177 local terms energy: -124.992125 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -41.173 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -454.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.592550 (E_RNA) where: Base-Base interactions energy: -342.669 where: short stacking energy: -119.903 Base-Backbone interact. energy: 1.508 local terms energy: -118.430898 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 4.601 (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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -496.422455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.422455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739322 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.599 local terms energy: -132.342208 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -392.696539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.696539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.609108 (E_RNA) where: Base-Base interactions energy: -273.262 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.628 local terms energy: -125.719358 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 6.913 (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: 101 Temperature: 0.900000 Total energy: -592.020622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403364 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.002 local terms energy: -157.762719 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -586.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099796 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.003 local terms energy: -163.319526 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.805 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -575.435671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526918 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.002 local terms energy: -150.944145 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -544.074303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650625 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -152.944 Base-Backbone interact. energy: 1.728 local terms energy: -144.100276 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -40.685 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -515.549154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701784 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -139.755 Base-Backbone interact. energy: 0.128 local terms energy: -144.124106 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -37.722 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -512.742930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484238 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.712 local terms energy: -133.654259 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -39.462 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -521.829442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370966 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -148.898 Base-Backbone interact. energy: -1.422 local terms energy: -124.094894 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -489.442918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.442918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.233906 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.635 local terms energy: -123.154345 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -37.675 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -462.866657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.866657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.377024 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -126.945 Base-Backbone interact. energy: 2.592 local terms energy: -115.832247 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -392.833425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.833425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.897392 (E_RNA) where: Base-Base interactions energy: -295.089 where: short stacking energy: -104.755 Base-Backbone interact. energy: 0.951 local terms energy: -104.758970 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 6.064 (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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -595.150148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466818 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.217 local terms energy: -164.478821 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.278 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425264 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -161.663437 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -583.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046586 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.127 local terms energy: -158.657990 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -536.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322743 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -149.529 Base-Backbone interact. energy: 3.196 local terms energy: -148.262206 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -41.502 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -530.233096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.233096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605342 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.623 local terms energy: -145.915821 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -496.655108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.655108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760233 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -136.687 Base-Backbone interact. energy: 3.466 local terms energy: -133.273721 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -529.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793185 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.863 local terms energy: -136.934313 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -497.260881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.873122 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.628 local terms energy: -121.483225 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -464.615803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.615803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.994535 (E_RNA) where: Base-Base interactions energy: -347.185 where: short stacking energy: -122.643 Base-Backbone interact. energy: 1.579 local terms energy: -119.388816 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -405.078843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.078843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.857719 (E_RNA) where: Base-Base interactions energy: -297.985 where: short stacking energy: -111.924 Base-Backbone interact. energy: 7.450 local terms energy: -119.323037 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -600.058146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334960 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.290 local terms energy: -175.588657 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -49.627 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -591.430635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192396 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -163.014184 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -583.795914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060813 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.003 local terms energy: -152.827609 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -535.722818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.722818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380263 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -141.560 Base-Backbone interact. energy: 0.737 local terms energy: -155.114689 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -524.654066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345264 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -150.316 Base-Backbone interact. energy: 5.579 local terms energy: -131.854429 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -517.244316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023840 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -137.683 Base-Backbone interact. energy: 0.358 local terms energy: -141.629665 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -41.128 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -511.465911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.465911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.834138 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -142.083 Base-Backbone interact. energy: -1.668 local terms energy: -137.208672 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -38.320 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -484.076036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.076036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.842474 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -135.043 Base-Backbone interact. energy: 0.921 local terms energy: -120.058883 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -503.240306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.240306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.674457 (E_RNA) where: Base-Base interactions energy: -368.698 where: short stacking energy: -139.383 Base-Backbone interact. energy: 0.584 local terms energy: -137.560450 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -386.294782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.294782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072017 (E_RNA) where: Base-Base interactions energy: -293.704 where: short stacking energy: -113.113 Base-Backbone interact. energy: 1.349 local terms energy: -102.716965 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 8.777 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -602.370526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477846 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.002 local terms energy: -163.358964 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -605.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417067 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.000 local terms energy: -165.815961 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -586.637806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800553 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.002 local terms energy: -154.657793 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -534.831170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249040 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.294 local terms energy: -138.774165 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -526.835162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.835162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108392 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -145.404 Base-Backbone interact. energy: 0.432 local terms energy: -140.360749 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -512.710291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874444 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.208 local terms energy: -141.517807 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -506.308363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.182619 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.848 local terms energy: -125.645619 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -470.610079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.610079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249832 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -126.580 Base-Backbone interact. energy: 0.119 local terms energy: -127.454973 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -483.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.671529 (E_RNA) where: Base-Base interactions energy: -361.396 where: short stacking energy: -133.153 Base-Backbone interact. energy: 0.912 local terms energy: -128.897236 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -384.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703556 (E_RNA) where: Base-Base interactions energy: -288.610 where: short stacking energy: -103.561 Base-Backbone interact. energy: 2.496 local terms energy: -107.588911 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 9.701 (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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -609.650968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854860 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.084 local terms energy: -177.053533 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -583.300010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634245 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.002 local terms energy: -158.216052 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.376 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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -580.376434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535950 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.004 local terms energy: -157.150994 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -533.075265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706178 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -148.321 Base-Backbone interact. energy: 2.210 local terms energy: -139.314967 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -39.510 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: 105 Temperature: 1.100000 Total energy: -527.118697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.118697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235222 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.529 local terms energy: -143.442468 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -514.092641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.793449 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -142.171 Base-Backbone interact. energy: 4.407 local terms energy: -139.639823 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -502.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.086740 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.776 local terms energy: -133.790455 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -490.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948402 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -134.837 Base-Backbone interact. energy: -1.133 local terms energy: -122.654924 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -458.447724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.447724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306085 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -129.901 Base-Backbone interact. energy: 0.060 local terms energy: -124.326573 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -384.962002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.962002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164920 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -108.159 Base-Backbone interact. energy: 0.828 local terms energy: -113.477408 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -597.043329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461945 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.002 local terms energy: -163.662832 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.612479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948273 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -164.546197 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -583.125520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489075 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.013 local terms energy: -164.170627 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.681 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.248053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474780 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -155.550 Base-Backbone interact. energy: 0.903 local terms energy: -144.882343 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -41.043 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: 106 Temperature: 1.100000 Total energy: -534.431040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.431040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017050 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -147.424 Base-Backbone interact. energy: 0.855 local terms energy: -143.908946 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -520.721527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.721527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977233 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.349 local terms energy: -141.493079 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -488.067567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.067567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760439 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -128.992 Base-Backbone interact. energy: -1.604 local terms energy: -130.568576 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.108 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -520.124128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.124128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899656 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.658 local terms energy: -138.420786 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -464.121690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.121690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.528736 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.309 local terms energy: -134.138034 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -362.896803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.896803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.797932 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.239 local terms energy: -112.231170 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -599.452958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672514 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.134 local terms energy: -162.491198 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -593.113673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266339 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.002 local terms energy: -165.993389 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037559 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.242 local terms energy: -161.333254 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -535.596768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.334033 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -154.461 Base-Backbone interact. energy: 2.544 local terms energy: -138.786176 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -41.364 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -538.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814460 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.055 local terms energy: -135.092656 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -523.321368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684693 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.104 local terms energy: -141.356735 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -507.043418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.043418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735958 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.025 local terms energy: -131.272167 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -513.908238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007005 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -145.130 Base-Backbone interact. energy: 0.032 local terms energy: -137.255203 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -465.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101949 (E_RNA) where: Base-Base interactions energy: -358.820 where: short stacking energy: -135.142 Base-Backbone interact. energy: 1.346 local terms energy: -113.628477 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -365.050091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.821915 (E_RNA) where: Base-Base interactions energy: -270.610 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.021 local terms energy: -103.191488 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -593.413441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676931 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.001 local terms energy: -163.610457 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.314 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -587.933045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100789 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.000 local terms energy: -166.499965 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -591.478405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767806 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.002 local terms energy: -158.011683 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -52.035 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -541.551494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.551494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917975 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.429 local terms energy: -144.347535 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.498 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -546.986014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.986014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565657 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.850 local terms energy: -142.438915 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -518.647706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.151023 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -142.038 Base-Backbone interact. energy: 0.368 local terms energy: -139.715293 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -499.228280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.228280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.622515 (E_RNA) where: Base-Base interactions energy: -355.801 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.623 local terms energy: -146.198569 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -495.526357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.951852 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -141.004 Base-Backbone interact. energy: 4.938 local terms energy: -119.781818 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -460.910409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.910409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.060595 (E_RNA) where: Base-Base interactions energy: -351.648 where: short stacking energy: -122.478 Base-Backbone interact. energy: 1.776 local terms energy: -114.188625 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -344.534481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.534481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.213427 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -94.949 Base-Backbone interact. energy: 1.943 local terms energy: -118.674165 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 16.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -593.627414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930247 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.369047 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -52.284 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: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -586.701989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992799 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.280 local terms energy: -162.486383 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.266 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -579.515668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603553 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.001 local terms energy: -160.440467 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -550.347484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.750935 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -151.947 Base-Backbone interact. energy: 0.143 local terms energy: -153.304523 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -520.276539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.732752 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -140.570 Base-Backbone interact. energy: 1.685 local terms energy: -142.297966 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.456 (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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -531.939551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.664693 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.762 local terms energy: -151.709117 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -510.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286483 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -134.588 Base-Backbone interact. energy: 2.183 local terms energy: -137.179504 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -491.713008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431141 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.366 local terms energy: -117.544153 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -486.632807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.627208 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.061 local terms energy: -139.012489 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -346.704392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.147410 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.071 local terms energy: -111.636232 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.399945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612312 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.001 local terms energy: -161.487377 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.805 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -595.566169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727468 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.000 local terms energy: -170.141288 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -587.040622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227987 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -159.087021 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -542.973358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.344268 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -159.211 Base-Backbone interact. energy: 3.060 local terms energy: -135.881653 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -529.423620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.856718 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -136.982 Base-Backbone interact. energy: 1.247 local terms energy: -146.690593 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.568 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -512.934210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763166 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -147.167 Base-Backbone interact. energy: 4.211 local terms energy: -135.331764 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 5.829 (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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -500.802787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.802787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223648 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -140.000 Base-Backbone interact. energy: 0.031 local terms energy: -128.543075 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -39.163 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -489.128776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.780599 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.271 local terms energy: -143.836048 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -476.369641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.369641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240591 (E_RNA) where: Base-Base interactions energy: -357.279 where: short stacking energy: -131.693 Base-Backbone interact. energy: -1.549 local terms energy: -120.451745 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -333.345839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.407801 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -83.074 Base-Backbone interact. energy: 0.706 local terms energy: -98.733227 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 10.062 (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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -595.305499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603597 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.042 local terms energy: -157.682858 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -587.152033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416208 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.239 local terms energy: -153.328542 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -575.218104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.218104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860423 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.007 local terms energy: -163.684611 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -538.801831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343166 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -146.124 Base-Backbone interact. energy: 1.022 local terms energy: -143.328400 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -534.493604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.316299 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -148.393 Base-Backbone interact. energy: 0.444 local terms energy: -142.547694 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -509.884956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.884956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.475957 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -142.778 Base-Backbone interact. energy: 1.033 local terms energy: -124.687278 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -502.410788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.410788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735935 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.900 local terms energy: -134.670331 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -41.005 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -492.725210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.725210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.279236 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.248 local terms energy: -121.000536 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.431 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -492.042422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.042422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.109450 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -138.211 Base-Backbone interact. energy: 8.201 local terms energy: -130.374571 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -344.819138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.819138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.308873 (E_RNA) where: Base-Base interactions energy: -240.143 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.854 local terms energy: -115.311430 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 11.490 (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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -592.970752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.970752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120636 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.004 local terms energy: -163.334704 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -586.005348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278554 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.033 local terms energy: -147.398303 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.482554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260089 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.002 local terms energy: -158.927485 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.008 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -541.116130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.116130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014575 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.744 local terms energy: -145.403831 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -524.388682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716773 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.388 local terms energy: -147.405833 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -40.387 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -524.658723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842747 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -137.022 Base-Backbone interact. energy: -1.231 local terms energy: -146.254291 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -38.964 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -501.281555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.281555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618166 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -139.437 Base-Backbone interact. energy: 0.576 local terms energy: -133.843924 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.637 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: 112 Temperature: 1.250000 Total energy: -500.814374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190360 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -139.700 Base-Backbone interact. energy: 0.536 local terms energy: -135.403255 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -503.518810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.086574 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.267 local terms energy: -138.126176 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -39.608 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -355.485397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.128533 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.757 local terms energy: -99.922764 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -6.654 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -601.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641845 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.014 local terms energy: -169.828352 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -594.954689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435733 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.002 local terms energy: -158.771921 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -577.716446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099605 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -160.479211 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -524.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106609 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -147.869 Base-Backbone interact. energy: 1.147 local terms energy: -143.728990 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -529.764565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.132543 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -148.415 Base-Backbone interact. energy: 2.044 local terms energy: -138.533282 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -506.061733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.795971 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.144 local terms energy: -125.414686 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -506.263068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062783 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -146.866 Base-Backbone interact. energy: 0.254 local terms energy: -123.353720 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -502.401601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.141950 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -140.524 Base-Backbone interact. energy: -1.288 local terms energy: -122.678553 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -38.501 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -499.089505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.089505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515031 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -139.560 Base-Backbone interact. energy: 1.794 local terms energy: -119.028324 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -38.731 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -342.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121767 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -96.244 Base-Backbone interact. energy: 0.341 local terms energy: -90.876133 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 12.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -594.303530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673514 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.003 local terms energy: -168.061546 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -588.749587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878191 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.124 local terms energy: -158.826873 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -544.213214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.213214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745052 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -144.277 Base-Backbone interact. energy: 0.532 local terms energy: -151.785996 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -41.108 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -567.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276445 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.001 local terms energy: -154.123453 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -500.866834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132217 (E_RNA) where: Base-Base interactions energy: -362.537 where: short stacking energy: -127.470 Base-Backbone interact. energy: -0.361 local terms energy: -141.134332 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 1.265 (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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -542.601428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.748667 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.499 local terms energy: -143.567430 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -501.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.840338 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.515 local terms energy: -126.090666 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -512.142731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672776 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -133.662 Base-Backbone interact. energy: 0.290 local terms energy: -142.452844 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -502.039647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.039647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243105 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -130.771 Base-Backbone interact. energy: 0.964 local terms energy: -141.457085 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -346.640433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.640433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.570124 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -86.820 Base-Backbone interact. energy: 3.945 local terms energy: -102.693365 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 14.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.750667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.750667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064495 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.001 local terms energy: -167.583880 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495540 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.041 local terms energy: -161.759421 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -524.618962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581055 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.894 local terms energy: -131.488182 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.315 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -580.122850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230084 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.365243 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -523.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.680136 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -140.762 Base-Backbone interact. energy: 0.175 local terms energy: -136.457652 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -37.867 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -535.164182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502936 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.468 local terms energy: -151.473357 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -39.333 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -506.657357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913121 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.697 local terms energy: -125.914928 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -10.323 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -493.727435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.752342 (E_RNA) where: Base-Base interactions energy: -364.579 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.815 local terms energy: -131.359262 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -498.288806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.288806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.678746 (E_RNA) where: Base-Base interactions energy: -374.871 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.437 local terms energy: -124.370656 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -362.359852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.359852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214314 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -100.758 Base-Backbone interact. energy: 1.023 local terms energy: -112.943938 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 11.854 (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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -599.744125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893479 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.003 local terms energy: -170.253713 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -52.074 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -589.154485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339395 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -166.411609 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -583.150477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625813 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.279 local terms energy: -159.377779 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.393 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -528.214915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.214915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988471 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -135.944 Base-Backbone interact. energy: -1.400 local terms energy: -150.165668 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -535.622312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.622312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451033 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -144.560 Base-Backbone interact. energy: 0.182 local terms energy: -143.411822 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -40.223 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -531.016650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.016650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.317607 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -140.460 Base-Backbone interact. energy: 2.872 local terms energy: -144.980082 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.210 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -507.748344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.658606 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -125.699 Base-Backbone interact. energy: -0.730 local terms energy: -140.918319 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -496.635034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080317 (E_RNA) where: Base-Base interactions energy: -369.167 where: short stacking energy: -130.291 Base-Backbone interact. energy: 1.799 local terms energy: -129.712147 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -35.694 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -475.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300100 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -133.052 Base-Backbone interact. energy: 3.079 local terms energy: -131.689356 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -344.817312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.817312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.381346 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -99.324 Base-Backbone interact. energy: 0.049 local terms energy: -99.002796 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -601.653480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849238 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.002 local terms energy: -163.717120 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.370 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -602.999320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143482 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.630 local terms energy: -173.239242 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -585.504346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854526 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.163 local terms energy: -159.369226 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -544.689446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171935 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -159.908 Base-Backbone interact. energy: 5.980 local terms energy: -149.480308 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -521.396536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.092793 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -141.681 Base-Backbone interact. energy: 2.277 local terms energy: -139.093755 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -515.296757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100830 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.634 local terms energy: -133.361645 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -517.261628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.925505 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -145.015 Base-Backbone interact. energy: 0.590 local terms energy: -131.919494 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -477.447731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.360870 (E_RNA) where: Base-Base interactions energy: -349.447 where: short stacking energy: -128.145 Base-Backbone interact. energy: 2.058 local terms energy: -133.971998 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -38.390 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -482.093398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.186152 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -130.054 Base-Backbone interact. energy: 4.837 local terms energy: -134.028466 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -35.548 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: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -353.486673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.486673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447545 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -83.511 Base-Backbone interact. energy: 2.478 local terms energy: -111.465068 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 10.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -600.874636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034246 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.000 local terms energy: -171.131065 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.683 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -593.803344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951763 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.002 local terms energy: -157.177323 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -581.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468991 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -162.357 Base-Backbone interact. energy: 1.164 local terms energy: -160.797199 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -549.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125350 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -153.945 Base-Backbone interact. energy: 2.277 local terms energy: -141.550771 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -530.812359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.812359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.410788 (E_RNA) where: Base-Base interactions energy: -388.578 where: short stacking energy: -139.549 Base-Backbone interact. energy: 1.005 local terms energy: -143.837338 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.520 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -524.394692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.752606 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -136.213 Base-Backbone interact. energy: 0.737 local terms energy: -140.952849 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -37.685 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: 118 Temperature: 1.200000 Total energy: -506.940941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.940941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706411 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.128 local terms energy: -132.672893 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -37.516 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -517.755422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.755422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.242137 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.112 local terms energy: -142.964771 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -457.954061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.689430 (E_RNA) where: Base-Base interactions energy: -340.283 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.254 local terms energy: -125.152563 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -39.516 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -324.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.541309 (E_RNA) where: Base-Base interactions energy: -226.241 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.302 local terms energy: -109.959870 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -603.199077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903497 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.000 local terms energy: -169.157941 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -591.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869351 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.002 local terms energy: -162.395698 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -50.939 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.585514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016694 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -165.025582 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.208 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: 119 Temperature: 1.050000 Total energy: -547.040163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520762 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -151.989 Base-Backbone interact. energy: 1.985 local terms energy: -144.837671 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -536.226093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.226093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617237 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -151.027 Base-Backbone interact. energy: 0.848 local terms energy: -144.563388 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -43.317 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -524.723095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.723095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892082 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.747 local terms energy: -136.676697 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -500.826459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.826459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.369190 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -140.188 Base-Backbone interact. energy: 0.809 local terms energy: -126.324611 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -33.787 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -516.697946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.697946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139005 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.006 local terms energy: -129.533914 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -496.857974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.857974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373992 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -132.941 Base-Backbone interact. energy: 0.206 local terms energy: -127.581536 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.516 (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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -330.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.523905 (E_RNA) where: Base-Base interactions energy: -241.626 where: short stacking energy: -81.979 Base-Backbone interact. energy: 2.245 local terms energy: -101.142915 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 10.319 (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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.385514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425053 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.001 local terms energy: -162.909068 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -591.743464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927957 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -157.916750 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -581.226717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573499 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.000 local terms energy: -166.021380 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -534.226963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.226963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.720638 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -153.652 Base-Backbone interact. energy: 0.428 local terms energy: -139.252771 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -530.783042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.783042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003250 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -141.340 Base-Backbone interact. energy: 1.005 local terms energy: -139.011309 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -530.231266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.175367 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.960 local terms energy: -135.987987 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -532.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009674 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -140.709 Base-Backbone interact. energy: 1.180 local terms energy: -134.858960 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -494.571134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.571134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.631386 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.704 local terms energy: -132.992457 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -482.298817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.298817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.038910 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.894 local terms energy: -119.258430 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -40.307 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -385.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.151971 (E_RNA) where: Base-Base interactions energy: -295.986 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.501 local terms energy: -96.664885 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 7.455 (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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.823976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085526 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.001 local terms energy: -170.086311 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -587.710845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161530 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -159.024759 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -580.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758053 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.000 local terms energy: -156.501528 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.282 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -543.134144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443024 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -153.710 Base-Backbone interact. energy: 4.080 local terms energy: -138.946300 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -518.899433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867938 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.182 local terms energy: -132.817487 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -564.100159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512012 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.005 local terms energy: -155.596446 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.638443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265674 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.308 local terms energy: -135.392955 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -38.105 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -498.286136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.499339 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -136.272 Base-Backbone interact. energy: -0.229 local terms energy: -135.848171 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -505.705730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.705730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279366 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -135.345 Base-Backbone interact. energy: 0.280 local terms energy: -132.483686 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -339.499149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.107445 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -99.654 Base-Backbone interact. energy: 0.115 local terms energy: -106.235446 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -594.921322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076334 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.009 local terms energy: -165.797798 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -586.818035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002672 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.169748 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -576.921999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157173 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.000 local terms energy: -160.218644 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -543.631467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957347 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -154.682 Base-Backbone interact. energy: 2.135 local terms energy: -149.784185 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.347459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.777147 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.016 local terms energy: -156.756349 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -519.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091357 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.284 local terms energy: -139.260024 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -509.476023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937073 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -145.554 Base-Backbone interact. energy: 0.653 local terms energy: -129.177798 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -486.559667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.559667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.182492 (E_RNA) where: Base-Base interactions energy: -359.084 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.271 local terms energy: -129.928093 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -487.407453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.407453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944585 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -136.998 Base-Backbone interact. energy: -1.015 local terms energy: -130.805397 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -362.046362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.453094 (E_RNA) where: Base-Base interactions energy: -260.799 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.133 local terms energy: -106.521631 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 5.407 (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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -599.544665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099639 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.238 local terms energy: -174.628420 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -49.282 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -594.641377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888947 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.001 local terms energy: -163.669786 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -576.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391027 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.280 local terms energy: -155.488596 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.697 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -582.336227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379926 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.240 local terms energy: -158.951243 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -538.117861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.117861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846317 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.249 local terms energy: -149.783044 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -521.197434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817558 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -141.825 Base-Backbone interact. energy: 0.357 local terms energy: -128.325810 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -37.704 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -495.472319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.472319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468788 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.668 local terms energy: -120.939721 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -485.661759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.661759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661326 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.103 local terms energy: -135.436327 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -496.235420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.901703 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -131.130 Base-Backbone interact. energy: 3.688 local terms energy: -133.173051 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -348.730184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.730184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.284755 (E_RNA) where: Base-Base interactions energy: -265.832 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.993 local terms energy: -94.586092 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -597.486674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758121 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.000 local terms energy: -160.606676 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.934 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -591.016018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125953 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.321 local terms energy: -165.899286 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -586.056863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182060 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.002 local terms energy: -162.030444 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -592.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370258 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.575 local terms energy: -163.230007 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -47.058 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -521.340756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.340756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382865 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -137.747 Base-Backbone interact. energy: 1.362 local terms energy: -146.838631 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -524.143476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.143476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.633633 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -145.941 Base-Backbone interact. energy: 3.159 local terms energy: -146.584894 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -509.808403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.808403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.119201 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.583 local terms energy: -134.696624 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -491.656019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980310 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.230 local terms energy: -139.022321 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -487.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.087421 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -132.399 Base-Backbone interact. energy: 1.888 local terms energy: -126.993239 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -35.382 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -406.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.894660 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -103.331 Base-Backbone interact. energy: -1.707 local terms energy: -99.852357 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -597.598007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058744 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.002 local terms energy: -166.728820 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -593.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490753 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.001 local terms energy: -166.850340 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.282 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.390901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672035 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.150 local terms energy: -164.540146 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -578.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141893 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -160.866432 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -49.939 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: 125 Temperature: 1.100000 Total energy: -528.025522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.413986 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -148.651 Base-Backbone interact. energy: 1.795 local terms energy: -136.202596 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.804527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490803 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -150.050 Base-Backbone interact. energy: 2.313 local terms energy: -136.965491 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -507.599184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113963 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -135.630 Base-Backbone interact. energy: 0.036 local terms energy: -144.604831 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -478.105002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.105002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.219759 (E_RNA) where: Base-Base interactions energy: -351.931 where: short stacking energy: -125.147 Base-Backbone interact. energy: 0.073 local terms energy: -130.361157 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -496.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619817 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -133.566 Base-Backbone interact. energy: 3.603 local terms energy: -133.875724 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -325.849707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.849707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821776 (E_RNA) where: Base-Base interactions energy: -238.383 where: short stacking energy: -89.608 Base-Backbone interact. energy: -1.217 local terms energy: -102.221467 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -597.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737488 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.005 local terms energy: -164.999907 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -592.218565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.899757 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.004 local terms energy: -162.319754 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -52.788 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -580.090292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436539 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.006 local terms energy: -158.087619 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.346 (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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -577.988082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.132649 (E_RNA) where: Base-Base interactions energy: -414.989 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.122 local terms energy: -163.022399 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -531.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.300153 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.153 local terms energy: -137.159724 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -40.884 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -511.868381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690134 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -141.962 Base-Backbone interact. energy: 0.290 local terms energy: -134.688858 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -493.974076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811566 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -132.245 Base-Backbone interact. energy: 0.462 local terms energy: -126.305908 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 1.837 (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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -478.210718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.210718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010762 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -128.856 Base-Backbone interact. energy: 1.917 local terms energy: -115.871616 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 1.800 (S_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: 126 Temperature: 1.300000 Total energy: -466.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327623 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.100 local terms energy: -124.075195 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -291.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.944658 (E_RNA) where: Base-Base interactions energy: -203.848 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.733 local terms energy: -107.363664 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 20.199 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -595.218635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662163 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.125 local terms energy: -168.551799 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.100 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -592.195337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.336342 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.211 local terms energy: -167.462096 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -598.333753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640020 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.002 local terms energy: -169.596515 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -51.372 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -582.833792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033400 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -166.121740 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.556 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -521.459926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211650 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -141.726 Base-Backbone interact. energy: 2.442 local terms energy: -137.909972 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -521.492891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.492891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506894 (E_RNA) where: Base-Base interactions energy: -382.808 where: short stacking energy: -147.166 Base-Backbone interact. energy: 2.234 local terms energy: -142.991414 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -513.476411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.476411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583066 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.643 local terms energy: -154.260713 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 3.107 (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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -506.978044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303466 (E_RNA) where: Base-Base interactions energy: -377.412 where: short stacking energy: -134.357 Base-Backbone interact. energy: 1.552 local terms energy: -131.443002 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -500.651178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.651178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.418197 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -132.310 Base-Backbone interact. energy: 0.149 local terms energy: -141.105798 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -364.491144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.491144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.987721 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -97.537 Base-Backbone interact. energy: 3.250 local terms energy: -105.823535 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 9.497 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -595.558502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474550 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.002 local terms energy: -166.744397 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -594.215379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957365 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.239 local terms energy: -164.626097 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -51.930 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.780125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046053 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.291 local terms energy: -155.708233 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.933 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.783731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440502 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.002 local terms energy: -158.388561 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -542.879363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363582 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.111 local terms energy: -145.188948 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -510.664722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107061 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -137.172 Base-Backbone interact. energy: 2.954 local terms energy: -139.634793 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -505.089198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.898685 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.652 local terms energy: -122.905001 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -38.765 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -508.240422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.240422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756493 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -136.523 Base-Backbone interact. energy: 0.482 local terms energy: -131.257371 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -497.475539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.395748 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -134.172 Base-Backbone interact. energy: 1.532 local terms energy: -132.790924 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -368.738607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.738607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.703417 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.184 local terms energy: -98.790674 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -592.945085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956382 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.000 local terms energy: -161.586084 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -582.432848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444207 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.002 local terms energy: -155.530470 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -580.989172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192417 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.001 local terms energy: -163.438059 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -545.405435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.405435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676682 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -149.670 Base-Backbone interact. energy: 1.499 local terms energy: -145.410121 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -42.298 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -574.920480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369211 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.002 local terms energy: -159.170547 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -517.514618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480966 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -145.780 Base-Backbone interact. energy: -1.054 local terms energy: -130.520017 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -498.631731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.631731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203763 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.302 local terms energy: -126.371778 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -472.832156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054559 (E_RNA) where: Base-Base interactions energy: -345.485 where: short stacking energy: -124.419 Base-Backbone interact. energy: 0.330 local terms energy: -130.899439 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -486.345554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.193592 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -129.198 Base-Backbone interact. energy: 5.654 local terms energy: -132.496109 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -395.189890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.189890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864102 (E_RNA) where: Base-Base interactions energy: -284.428 where: short stacking energy: -101.691 Base-Backbone interact. energy: 0.104 local terms energy: -116.539881 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -595.392308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624064 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -167.495782 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -590.915494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.243324 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.437 local terms energy: -164.089368 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -547.822187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347884 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.951 local terms energy: -143.511454 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -567.339257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698839 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.002 local terms energy: -155.708338 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.501 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: 130 Temperature: 1.100000 Total energy: -567.783007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109825 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.006 local terms energy: -158.771868 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -47.629 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -520.171889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.171889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538987 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.938 local terms energy: -127.228874 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -506.981336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.329758 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.233 local terms energy: -141.318773 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -483.926539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.926539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.797538 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -138.223 Base-Backbone interact. energy: 2.574 local terms energy: -121.422776 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -482.453041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.283753 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -133.895 Base-Backbone interact. energy: 0.748 local terms energy: -133.762714 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 2.831 (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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -362.085774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.085774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.349932 (E_RNA) where: Base-Base interactions energy: -266.105 where: short stacking energy: -99.469 Base-Backbone interact. energy: 1.097 local terms energy: -107.341801 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -599.014454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213806 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.156 local terms energy: -167.625758 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.277 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -561.672860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.789443 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -154.078 Base-Backbone interact. energy: 1.438 local terms energy: -158.086525 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -579.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636503 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.281 local terms energy: -161.077550 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -571.743633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011672 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.002 local terms energy: -155.093648 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -572.292871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695198 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -160.689 Base-Backbone interact. energy: 0.046 local terms energy: -150.469110 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -47.298 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: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -521.742324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.402128 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -138.477 Base-Backbone interact. energy: -0.864 local terms energy: -148.419989 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -38.427 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -521.685280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.381491 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.490 local terms energy: -140.456316 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -478.209157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.209157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944099 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -130.661 Base-Backbone interact. energy: 0.346 local terms energy: -128.380371 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -487.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827446 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -132.142 Base-Backbone interact. energy: 0.399 local terms energy: -122.488308 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -386.746458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.542453 (E_RNA) where: Base-Base interactions energy: -286.623 where: short stacking energy: -100.529 Base-Backbone interact. energy: 0.245 local terms energy: -111.163836 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -594.712790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831312 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.005 local terms energy: -163.735475 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.144 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: 132 Temperature: 0.950000 Total energy: -555.500108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748152 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -149.068 Base-Backbone interact. energy: 2.258 local terms energy: -149.079299 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -582.642958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990156 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -158.270919 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -579.621528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725188 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.002 local terms energy: -158.397840 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -565.739570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251354 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.247828 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -527.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.096444 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -142.111 Base-Backbone interact. energy: -1.002 local terms energy: -150.714934 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -42.103 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -501.085124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.085124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.502194 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -138.772 Base-Backbone interact. energy: 0.325 local terms energy: -125.379772 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -499.508458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.508458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164101 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.318 local terms energy: -137.492440 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -37.860 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -495.491814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.758905 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -142.090 Base-Backbone interact. energy: 0.207 local terms energy: -127.921239 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -36.330 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -354.531555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.531555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176075 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -95.178 Base-Backbone interact. energy: 2.615 local terms energy: -97.426024 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -593.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093490 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -164.101583 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -582.609654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765252 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.000 local terms energy: -164.815477 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -552.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561558 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -147.965 Base-Backbone interact. energy: 0.842 local terms energy: -147.695592 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -41.921 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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -575.838100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150474 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -162.067660 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -571.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840291 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.001 local terms energy: -145.697676 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -50.864 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -529.872899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256487 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -145.844 Base-Backbone interact. energy: -1.063 local terms energy: -136.217307 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -504.537310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.328443 (E_RNA) where: Base-Base interactions energy: -369.767 where: short stacking energy: -136.041 Base-Backbone interact. energy: -1.639 local terms energy: -133.922531 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -491.985706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.985706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577428 (E_RNA) where: Base-Base interactions energy: -349.646 where: short stacking energy: -133.659 Base-Backbone interact. energy: 0.150 local terms energy: -144.081263 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -474.342073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.518536 (E_RNA) where: Base-Base interactions energy: -353.931 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.440 local terms energy: -122.148187 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -375.379286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264082 (E_RNA) where: Base-Base interactions energy: -272.298 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.582 local terms energy: -112.219661 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -594.257212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485579 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.238 local terms energy: -162.173081 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -586.660566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787972 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.000 local terms energy: -159.529191 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -584.291011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447999 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.746315 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -544.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882563 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -143.911 Base-Backbone interact. energy: 2.988 local terms energy: -153.737507 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -40.349 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -568.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368501 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.574 local terms energy: -146.790075 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -523.187713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992794 (E_RNA) where: Base-Base interactions energy: -381.580 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.501 local terms energy: -141.912310 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.382 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -507.872662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653312 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.865 local terms energy: -126.429781 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -493.590708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.590708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.724705 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -138.322 Base-Backbone interact. energy: 0.198 local terms energy: -138.567677 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -478.698835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698883 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.213 local terms energy: -125.572623 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -371.453489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.370653 (E_RNA) where: Base-Base interactions energy: -269.263 where: short stacking energy: -103.438 Base-Backbone interact. energy: 3.920 local terms energy: -113.027302 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -594.189555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461230 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.290 local terms energy: -167.589978 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.009 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -588.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889579 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.005 local terms energy: -163.615272 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -578.601352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.870274 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.000 local terms energy: -161.598869 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -588.656773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882754 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.004 local terms energy: -159.894204 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -531.799758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.799758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184931 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -144.509 Base-Backbone interact. energy: 1.103 local terms energy: -145.385406 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.728 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -509.167601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.167601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683644 (E_RNA) where: Base-Base interactions energy: -372.944 where: short stacking energy: -136.171 Base-Backbone interact. energy: 0.756 local terms energy: -137.495701 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.475 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -500.348124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136988 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -136.446 Base-Backbone interact. energy: 0.437 local terms energy: -137.535061 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -515.371999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.371999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187621 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -141.367 Base-Backbone interact. energy: 2.227 local terms energy: -137.019024 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -38.083 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -488.018529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.430814 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -131.005 Base-Backbone interact. energy: 1.961 local terms energy: -122.205268 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -407.339493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.339493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.298431 (E_RNA) where: Base-Base interactions energy: -299.724 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.411 local terms energy: -116.162910 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -594.465538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776389 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.003 local terms energy: -166.318227 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.125808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.345769 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.007 local terms energy: -162.313581 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -588.306134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519355 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.241 local terms energy: -163.932302 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.038 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -572.967024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226139 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.366 local terms energy: -163.074585 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.333816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896856 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.616 local terms energy: -143.721642 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -39.847 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -527.681504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.681504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167400 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -151.867 Base-Backbone interact. energy: 0.852 local terms energy: -136.323278 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -504.518386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.518386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108699 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -133.938 Base-Backbone interact. energy: 0.057 local terms energy: -129.576282 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -37.241 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -501.371474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.371474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363437 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.496 local terms energy: -140.392875 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -489.211127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.211127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.992870 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -132.273 Base-Backbone interact. energy: 8.992 local terms energy: -138.994983 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 3.782 (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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -427.133186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.133186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.931197 (E_RNA) where: Base-Base interactions energy: -317.776 where: short stacking energy: -116.422 Base-Backbone interact. energy: 1.669 local terms energy: -120.823370 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 9.798 (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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -597.268496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420454 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.398 local terms energy: -163.996402 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -593.438282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035093 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.000 local terms energy: -157.827484 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -52.268 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -580.612388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897964 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.240 local terms energy: -153.513801 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -581.089917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496298 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.002 local terms energy: -160.421409 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -520.795446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.988539 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -142.521 Base-Backbone interact. energy: 2.993 local terms energy: -140.099948 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -500.861561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.861561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.346958 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -140.153 Base-Backbone interact. energy: 0.280 local terms energy: -132.289873 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -524.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785888 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.141 local terms energy: -134.565169 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.019552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.019552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.414868 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -134.791 Base-Backbone interact. energy: -1.371 local terms energy: -123.016577 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -486.203247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.203247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.045648 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -133.831 Base-Backbone interact. energy: -1.283 local terms energy: -123.856133 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -408.994373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.994373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.914218 (E_RNA) where: Base-Base interactions energy: -294.773 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.141 local terms energy: -121.001120 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252498 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.125 local terms energy: -165.303141 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.492 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -592.308183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659686 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -162.319629 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.829 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -579.745436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979962 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.302 local terms energy: -160.030069 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.966 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -572.313997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580132 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.003 local terms energy: -146.580455 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -520.317917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.317917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.975338 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.079 local terms energy: -135.478268 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -503.732116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.366646 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -130.933 Base-Backbone interact. energy: 5.663 local terms energy: -132.467464 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -42.402 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -524.220934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.031763 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -141.240 Base-Backbone interact. energy: 3.005 local terms energy: -145.064054 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -497.427625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.427625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235788 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.703 local terms energy: -134.651212 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.210 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.064001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.064001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060192 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -131.724 Base-Backbone interact. energy: 2.715 local terms energy: -125.007285 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -418.860841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.860841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.814934 (E_RNA) where: Base-Base interactions energy: -312.719 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.273 local terms energy: -110.840184 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -590.245316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439856 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.594130 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -583.782875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593145 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.003 local terms energy: -156.886117 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.818 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.957426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468542 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.070 local terms energy: -149.680734 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -534.018235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732940 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.779 local terms energy: -140.085900 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -572.964527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418432 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.010 local terms energy: -162.011170 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -517.763445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.763445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.393964 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -153.013 Base-Backbone interact. energy: 2.196 local terms energy: -125.705948 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -499.730307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.730307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.096780 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.827 local terms energy: -139.032885 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.655 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -503.650849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.257458 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -138.812 Base-Backbone interact. energy: 7.258 local terms energy: -143.706235 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -476.854800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569327 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -130.620 Base-Backbone interact. energy: 3.479 local terms energy: -149.157339 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -402.000389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.000389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.759289 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -113.490 Base-Backbone interact. energy: 2.473 local terms energy: -105.962187 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -601.360499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364791 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.002 local terms energy: -165.604649 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -588.096791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525992 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.000 local terms energy: -158.414455 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -584.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.484840 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.005 local terms energy: -160.755372 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.124 (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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -531.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291745 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -137.004 Base-Backbone interact. energy: 0.738 local terms energy: -134.171262 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.678 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: 140 Temperature: 1.100000 Total energy: -568.511455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118032 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.123 local terms energy: -163.469065 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -522.359446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.359446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126247 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -148.172 Base-Backbone interact. energy: 3.926 local terms energy: -137.419482 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -510.697609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191600 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -129.693 Base-Backbone interact. energy: -2.162 local terms energy: -134.991798 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -485.476085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.476085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.843116 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.179 local terms energy: -129.627835 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -484.949392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.949392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312948 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -138.579 Base-Backbone interact. energy: 0.527 local terms energy: -113.125214 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -369.795113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.058565 (E_RNA) where: Base-Base interactions energy: -269.516 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.417 local terms energy: -110.630966 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -597.349558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457563 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.014 local terms energy: -161.469267 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -592.652611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692601 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.001 local terms energy: -166.485152 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -576.089639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.558800 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.009 local terms energy: -156.382100 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -578.520362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913872 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.290 local terms energy: -160.813744 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -516.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.275593 (E_RNA) where: Base-Base interactions energy: -383.980 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.261 local terms energy: -135.034792 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.022557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.022557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.538054 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.059 local terms energy: -132.572965 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -38.623 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -505.252998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918843 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -132.664 Base-Backbone interact. energy: 0.606 local terms energy: -141.729958 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.666 (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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -499.194641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.926101 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -131.871 Base-Backbone interact. energy: 0.081 local terms energy: -133.205974 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -40.003 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -501.578064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.102762 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.937 local terms energy: -138.166589 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -38.351 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -406.803542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.803542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.257617 (E_RNA) where: Base-Base interactions energy: -292.130 where: short stacking energy: -106.693 Base-Backbone interact. energy: -1.215 local terms energy: -122.180485 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -594.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997221 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.001 local terms energy: -170.070740 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -590.500866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676441 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.020 local terms energy: -160.974983 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.337926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561838 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.000 local terms energy: -160.247787 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -50.305 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -572.862989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989722 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.160 local terms energy: -148.470064 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -535.606191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.130647 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.066 local terms energy: -143.634417 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -517.438008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.438008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863545 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.093 local terms energy: -134.148404 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -495.272226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.272226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119381 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.481 local terms energy: -132.825839 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -500.902687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796498 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -138.092 Base-Backbone interact. energy: 0.965 local terms energy: -133.930425 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 4.894 (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: 142 Temperature: 1.300000 Total energy: -486.390399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973359 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -133.945 Base-Backbone interact. energy: 0.854 local terms energy: -124.834511 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -402.849908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.849908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.942298 (E_RNA) where: Base-Base interactions energy: -299.876 where: short stacking energy: -104.506 Base-Backbone interact. energy: 0.229 local terms energy: -111.640986 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -595.624353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977200 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.044 local terms energy: -163.231750 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.963 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -587.808619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018310 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.002 local terms energy: -163.758632 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.462 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -580.411560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.477713 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.001 local terms energy: -155.065415 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -581.012228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602848 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.002 local terms energy: -160.645396 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.533 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -534.948090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.948090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355088 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -143.019 Base-Backbone interact. energy: 3.793 local terms energy: -144.653843 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -38.149 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -510.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.256103 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -142.394 Base-Backbone interact. energy: 0.335 local terms energy: -134.694322 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -520.223447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.177911 (E_RNA) where: Base-Base interactions energy: -373.242 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.016 local terms energy: -149.919721 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 2.954 (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: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -498.237247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613030 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -135.055 Base-Backbone interact. energy: 0.648 local terms energy: -127.796577 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -493.910309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.526031 (E_RNA) where: Base-Base interactions energy: -358.315 where: short stacking energy: -134.043 Base-Backbone interact. energy: -1.908 local terms energy: -135.302984 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -393.495058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.495058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.860406 (E_RNA) where: Base-Base interactions energy: -290.000 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.543 local terms energy: -111.727638 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -591.669176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959128 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.003 local terms energy: -162.127752 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -581.061059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.061059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575900 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.002 local terms energy: -155.614082 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -49.057 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -580.644864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118980 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.008 local terms energy: -161.529854 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -50.144 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -574.607818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015968 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.259889 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -47.525 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -509.592180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.592180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.930688 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.313 local terms energy: -119.227922 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -508.860936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.323196 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -147.796 Base-Backbone interact. energy: 0.656 local terms energy: -131.082010 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -513.486131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.486131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090652 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -142.169 Base-Backbone interact. energy: 0.825 local terms energy: -144.023476 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -500.728688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787764 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -137.699 Base-Backbone interact. energy: -1.295 local terms energy: -134.342581 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -384.506500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.117878 (E_RNA) where: Base-Base interactions energy: -288.693 where: short stacking energy: -114.552 Base-Backbone interact. energy: 1.228 local terms energy: -109.652431 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 12.611 (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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -493.606771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.606771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240021 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -136.167 Base-Backbone interact. energy: -1.637 local terms energy: -132.015773 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -37.788 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -594.058621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581922 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.988 local terms energy: -164.701955 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -585.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367707 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.157 local terms energy: -157.440978 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.982 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -579.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889765 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.122 local terms energy: -155.841593 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.095 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -568.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262698 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.007 local terms energy: -156.590844 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.746 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -532.418582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711035 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -150.813 Base-Backbone interact. energy: 2.440 local terms energy: -138.875104 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -533.720482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.848524 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -151.494 Base-Backbone interact. energy: 1.303 local terms energy: -135.616104 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -520.242005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596592 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.477 local terms energy: -135.669074 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -42.023 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: 145 Temperature: 1.250000 Total energy: -509.300556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.300556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.741258 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.887 local terms energy: -136.503840 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -385.492508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.492508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.859009 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.521 local terms energy: -97.341027 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -493.577050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.756014 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.055 local terms energy: -132.802473 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -597.175179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.175179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389739 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.289 local terms energy: -163.488563 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -586.897909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466905 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.283 local terms energy: -159.764233 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.332 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -580.919057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386376 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.872628 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.111 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -575.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255525 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.000 local terms energy: -157.672519 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.125377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.125377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766524 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -145.615 Base-Backbone interact. energy: 0.039 local terms energy: -141.594552 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.683033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.683033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341212 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.416 local terms energy: -134.567058 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -519.120730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.120730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.504762 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.596 local terms energy: -141.084804 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -487.644028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.277485 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -131.867 Base-Backbone interact. energy: -1.282 local terms energy: -131.486897 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -483.747585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.747585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.329347 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -130.266 Base-Backbone interact. energy: 0.902 local terms energy: -132.711011 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -438.546000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.546000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.194314 (E_RNA) where: Base-Base interactions energy: -330.953 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.616 local terms energy: -116.275144 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -598.791466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048673 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.004 local terms energy: -163.155340 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -589.492825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600491 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.001 local terms energy: -151.443006 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.979 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -587.658391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895895 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.122 local terms energy: -151.673785 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -575.162990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533275 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.128 local terms energy: -143.393974 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -523.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987143 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -150.956 Base-Backbone interact. energy: 14.877 local terms energy: -146.611880 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -522.794503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.794503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.654901 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -142.303 Base-Backbone interact. energy: 0.710 local terms energy: -143.419767 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -507.639877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.639877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.158009 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.337 local terms energy: -138.899449 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -502.971474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910349 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.590 local terms energy: -148.024259 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.037125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.037125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888263 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -129.293 Base-Backbone interact. energy: 0.517 local terms energy: -139.369370 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -40.036 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -476.062582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.062582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.754382 (E_RNA) where: Base-Base interactions energy: -355.153 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.250 local terms energy: -123.350750 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -590.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721948 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.020 local terms energy: -158.853143 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -596.048799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400496 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.003 local terms energy: -164.497793 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.476 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -588.477272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901343 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.211 local terms energy: -157.748454 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -567.865800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031293 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.001 local terms energy: -150.386544 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -532.169297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.169297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.974271 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -149.110 Base-Backbone interact. energy: 2.461 local terms energy: -141.760695 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 1.805 (S_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: 148 Temperature: 1.150000 Total energy: -529.517958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.517958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.676066 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.730 local terms energy: -148.226075 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -502.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282028 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.346 local terms energy: -129.457744 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.710 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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -492.572951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.572951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300072 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -130.392 Base-Backbone interact. energy: -1.095 local terms energy: -127.837474 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.727 (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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -465.316849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.316849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.436572 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.244 local terms energy: -127.727861 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 2.120 (S_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: 148 Temperature: 1.350000 Total energy: -483.741666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375319 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -140.958 Base-Backbone interact. energy: 2.254 local terms energy: -113.341308 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -595.467393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737031 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.002 local terms energy: -164.986502 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -584.708779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960091 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.000 local terms energy: -167.829537 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -584.881639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177807 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.045 local terms energy: -160.688699 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -52.367 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: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -565.684407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179599 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -142.734627 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -534.941946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.642492 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.066 local terms energy: -144.340274 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -514.939260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.939260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413208 (E_RNA) where: Base-Base interactions energy: -381.074 where: short stacking energy: -132.821 Base-Backbone interact. energy: -1.228 local terms energy: -134.111177 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -39.108 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -529.223756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.647995 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -146.073 Base-Backbone interact. energy: 0.808 local terms energy: -138.239582 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -485.965179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.965179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491323 (E_RNA) where: Base-Base interactions energy: -353.892 where: short stacking energy: -129.344 Base-Backbone interact. energy: 0.765 local terms energy: -141.457323 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -493.324014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.324014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.230200 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.270 local terms energy: -120.702303 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -471.737739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181146 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -127.551 Base-Backbone interact. energy: 1.406 local terms energy: -126.143843 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -587.423320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680802 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.862421 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -593.229989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529272 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.044 local terms energy: -169.682805 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -579.275333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.275333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720626 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.265647 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -571.028966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410005 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.241 local terms energy: -153.511224 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -538.625632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.625632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805303 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -149.564 Base-Backbone interact. energy: 0.689 local terms energy: -144.163463 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.791134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879272 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.528 local terms energy: -144.259993 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -508.803601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140723 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -135.168 Base-Backbone interact. energy: 0.160 local terms energy: -136.355288 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -496.058482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.058482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200410 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -131.248 Base-Backbone interact. energy: 0.441 local terms energy: -137.976010 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -495.784499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076355 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -138.214 Base-Backbone interact. energy: 0.865 local terms energy: -136.424996 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -40.792 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -470.589513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647367 (E_RNA) where: Base-Base interactions energy: -345.897 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.021 local terms energy: -126.730346 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 2.058 (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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -588.130635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449766 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.575 local terms energy: -159.116620 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -579.698273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900171 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.800251 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.628804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804630 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.041 local terms energy: -158.788550 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.176 (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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.461254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874361 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.009 local terms energy: -155.466900 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -527.541406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.541406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224346 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -136.791 Base-Backbone interact. energy: -1.236 local terms energy: -139.803340 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -522.399526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036576 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -138.014 Base-Backbone interact. energy: 0.104 local terms energy: -143.340230 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -521.348823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929629 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -139.297 Base-Backbone interact. energy: 0.311 local terms energy: -136.308044 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -488.535307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.535307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932214 (E_RNA) where: Base-Base interactions energy: -358.358 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.611 local terms energy: -131.065615 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -485.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.345403 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -132.212 Base-Backbone interact. energy: -2.848 local terms energy: -129.249651 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -493.175442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.800368 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -134.039 Base-Backbone interact. energy: 4.849 local terms energy: -133.752282 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -596.473607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.660911 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.002 local terms energy: -158.453571 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.694 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -588.678124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.678124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107370 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.002 local terms energy: -160.076324 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.126028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347474 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.240 local terms energy: -158.567722 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -580.462398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766917 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.041 local terms energy: -159.504737 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -537.377220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.377220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652230 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.781 local terms energy: -151.930712 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -44.134 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -538.266065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483167 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.329 local terms energy: -146.740136 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -514.415081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.582608 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -148.253 Base-Backbone interact. energy: 1.426 local terms energy: -128.415362 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -502.210829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605515 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -132.779 Base-Backbone interact. energy: 0.940 local terms energy: -129.475193 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -506.140513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.831731 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -148.151 Base-Backbone interact. energy: 1.684 local terms energy: -121.778693 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -474.336908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.336908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695545 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -128.018 Base-Backbone interact. energy: -1.083 local terms energy: -119.601681 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -593.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135358 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.000 local terms energy: -168.634627 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -583.962859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330894 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -153.838170 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.971427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269006 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.293 local terms energy: -159.117259 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -577.963641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260096 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.002 local terms energy: -155.949387 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -516.019589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.332658 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.918 local terms energy: -134.787151 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -502.910416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.910416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087736 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -131.489 Base-Backbone interact. energy: 0.415 local terms energy: -126.846182 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -527.432062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680422 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.701 local terms energy: -138.687729 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -493.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.577439 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -141.722 Base-Backbone interact. energy: 4.666 local terms energy: -129.293631 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -482.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539705 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.782 local terms energy: -130.336706 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -478.757431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.757431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293970 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.360 local terms energy: -133.071146 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -596.182085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350360 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.559741 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -592.964434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318012 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.312 local terms energy: -162.515771 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -586.090163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209260 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.000 local terms energy: -160.618738 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.558 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -576.749303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.001009 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.006 local terms energy: -156.860941 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -522.601769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.601769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426756 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -144.149 Base-Backbone interact. energy: 0.196 local terms energy: -138.796580 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.825 (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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -511.415530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.415530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098984 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.215 local terms energy: -134.653042 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 3.683 (S_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: 154 Temperature: 1.200000 Total energy: -500.416903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.416903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582242 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -143.159 Base-Backbone interact. energy: 1.658 local terms energy: -135.324644 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -507.221959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.221959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730090 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.453 local terms energy: -138.255161 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -481.577666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.511279 (E_RNA) where: Base-Base interactions energy: -359.935 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.141 local terms energy: -126.434943 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -480.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121407 (E_RNA) where: Base-Base interactions energy: -363.845 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.420 local terms energy: -117.856014 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -595.036474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309176 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.244 local terms energy: -165.942500 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -585.758594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.758594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317135 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.002 local terms energy: -158.190000 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260988 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.001 local terms energy: -146.152931 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -46.471 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -578.103552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480764 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.002 local terms energy: -163.583849 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -536.178089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005653 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -146.405 Base-Backbone interact. energy: 0.174 local terms energy: -143.243401 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.577 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -502.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182043 (E_RNA) where: Base-Base interactions energy: -369.711 where: short stacking energy: -142.989 Base-Backbone interact. energy: -1.798 local terms energy: -135.279172 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -511.328882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.328882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412616 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -141.088 Base-Backbone interact. energy: 2.204 local terms energy: -138.849076 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -495.277441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.417182 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -138.113 Base-Backbone interact. energy: 0.121 local terms energy: -122.824568 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -492.677396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.677396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036008 (E_RNA) where: Base-Base interactions energy: -366.439 where: short stacking energy: -127.054 Base-Backbone interact. energy: 0.695 local terms energy: -127.292390 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -35.633 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -486.773891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.773891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134264 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -132.201 Base-Backbone interact. energy: -1.074 local terms energy: -137.189923 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -592.544334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932870 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.010 local terms energy: -167.498132 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.064221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311927 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.002 local terms energy: -161.500565 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -578.973578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.103772 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.003 local terms energy: -159.334169 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -572.321946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.540270 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.003 local terms energy: -144.882375 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.064 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -540.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270442 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -149.785 Base-Backbone interact. energy: 0.958 local terms energy: -140.875785 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -508.187021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.187021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998692 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.312 local terms energy: -145.389079 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -510.307453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.307453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.157305 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -131.718 Base-Backbone interact. energy: 2.398 local terms energy: -139.145916 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -35.421 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -504.778796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581183 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.505 local terms energy: -118.845428 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -498.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.003809 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -129.961 Base-Backbone interact. energy: 0.478 local terms energy: -134.960747 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -484.127576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.127576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940114 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.265 local terms energy: -128.633272 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 7.813 (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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -598.175429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357587 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.001 local terms energy: -165.322116 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -595.382791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510189 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.631 local terms energy: -166.700344 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -584.018827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.018827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206225 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.578 local terms energy: -153.040746 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957964 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.000 local terms energy: -160.913089 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -534.767669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759000 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.571 local terms energy: -143.269046 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -511.539005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.539005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.025165 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -134.539 Base-Backbone interact. energy: -0.269 local terms energy: -143.981475 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -504.787774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.787774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.228045 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.619 local terms energy: -131.606975 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -495.241916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.241916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705103 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -142.567 Base-Backbone interact. energy: 4.854 local terms energy: -117.341506 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -491.454613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127148 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.281 local terms energy: -131.388110 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -44.024 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.953855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.953855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.800705 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -122.845 Base-Backbone interact. energy: 0.376 local terms energy: -118.739492 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -598.221450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301845 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.122 local terms energy: -164.093691 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.676 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -588.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924955 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -159.161187 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.763 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -581.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220681 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.008 local terms energy: -146.199718 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -574.222510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779560 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -147.671365 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.706 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -524.126134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.126134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.230934 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -137.745 Base-Backbone interact. energy: 0.768 local terms energy: -145.711210 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -498.883209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.715891 (E_RNA) where: Base-Base interactions energy: -366.814 where: short stacking energy: -146.101 Base-Backbone interact. energy: 0.283 local terms energy: -136.185631 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -36.990 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -498.375211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.667825 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.210 local terms energy: -126.903532 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -474.510162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.385223 (E_RNA) where: Base-Base interactions energy: -350.861 where: short stacking energy: -123.407 Base-Backbone interact. energy: 1.490 local terms energy: -128.127722 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -507.646043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.226770 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -148.885 Base-Backbone interact. energy: 5.201 local terms energy: -123.624117 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -465.676382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.676382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.451399 (E_RNA) where: Base-Base interactions energy: -343.463 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.456 local terms energy: -127.532192 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 5.775 (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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.064833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165110 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.239 local terms energy: -170.474483 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -590.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574648 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.022 local terms energy: -159.471049 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.011 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -576.096151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305747 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.001 local terms energy: -158.792879 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -576.729548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274823 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.001 local terms energy: -150.878594 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.386 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -524.549495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.549495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245052 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.482 local terms energy: -137.598915 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -512.410485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851404 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -138.588 Base-Backbone interact. energy: -1.150 local terms energy: -139.122516 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -38.204 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -508.286124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.548356 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.266 local terms energy: -124.951435 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -519.083136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324263 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -142.829 Base-Backbone interact. energy: 1.612 local terms energy: -130.588082 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -467.901447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.738524 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -125.999 Base-Backbone interact. energy: 2.720 local terms energy: -132.583998 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -469.976686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614694 (E_RNA) where: Base-Base interactions energy: -355.584 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.294 local terms energy: -120.736176 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -603.871902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962606 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.002 local terms energy: -162.859173 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -590.153283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410118 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.244 local terms energy: -163.423973 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335036 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.011 local terms energy: -163.370880 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -568.531794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913445 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.042 local terms energy: -150.226637 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -514.481476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.048865 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.564 local terms energy: -132.163455 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -520.874750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.874750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195753 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -138.761 Base-Backbone interact. energy: 0.743 local terms energy: -132.752136 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -529.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793228 (E_RNA) where: Base-Base interactions energy: -393.497 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.014 local terms energy: -136.282389 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -487.486214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.486214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803600 (E_RNA) where: Base-Base interactions energy: -356.267 where: short stacking energy: -132.770 Base-Backbone interact. energy: 1.781 local terms energy: -135.318193 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.060 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -506.452680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.032778 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -143.930 Base-Backbone interact. energy: 0.189 local terms energy: -133.757984 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -478.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302720 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.990 local terms energy: -129.344334 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 2.017 (S_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: 161 Temperature: 0.900000 Total energy: -603.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525660 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.000 local terms energy: -170.959780 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -590.277204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496878 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -163.100674 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -587.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360943 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.045 local terms energy: -156.322872 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.567 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: 161 Temperature: 1.050000 Total energy: -532.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.135937 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.133 local terms energy: -137.352566 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -565.277287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710115 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.009 local terms energy: -155.227356 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -50.451 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: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -535.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479162 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.040 local terms energy: -146.558672 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -497.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523278 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.353 local terms energy: -142.103269 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.679 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: 161 Temperature: 1.250000 Total energy: -500.337409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.337409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.837422 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -136.700 Base-Backbone interact. energy: 0.241 local terms energy: -120.690949 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -482.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510400 (E_RNA) where: Base-Base interactions energy: -347.862 where: short stacking energy: -135.930 Base-Backbone interact. energy: 1.257 local terms energy: -139.905644 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -472.997170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358847 (E_RNA) where: Base-Base interactions energy: -357.741 where: short stacking energy: -137.821 Base-Backbone interact. energy: 1.878 local terms energy: -125.496167 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -592.660576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826143 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.001 local terms energy: -158.549310 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.987 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556824 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.000 local terms energy: -167.785750 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -49.977 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: 162 Temperature: 1.000000 Total energy: -579.453465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652669 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.002 local terms energy: -154.802083 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.014 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: 162 Temperature: 1.050000 Total energy: -531.838446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344790 (E_RNA) where: Base-Base interactions energy: -385.429 where: short stacking energy: -142.219 Base-Backbone interact. energy: 0.918 local terms energy: -147.833904 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -539.168170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.744839 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -149.254 Base-Backbone interact. energy: 0.005 local terms energy: -139.449410 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -39.566 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -552.868050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331008 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.002 local terms energy: -141.399411 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -504.306242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916446 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -132.701 Base-Backbone interact. energy: 2.808 local terms energy: -135.320393 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -501.004592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098196 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -135.771 Base-Backbone interact. energy: 3.701 local terms energy: -137.530306 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -505.995461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.995461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648711 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -135.090 Base-Backbone interact. energy: 0.198 local terms energy: -139.833841 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -477.848834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.830872 (E_RNA) where: Base-Base interactions energy: -356.652 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.329 local terms energy: -121.850497 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -605.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514041 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.239 local terms energy: -166.292405 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -587.658508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929164 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.002 local terms energy: -158.215439 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -581.073369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341399 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.002 local terms energy: -159.542968 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.099 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -541.177651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524004 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -139.740 Base-Backbone interact. energy: -1.174 local terms energy: -137.691327 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.118 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -525.290883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274080 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -145.631 Base-Backbone interact. energy: 1.357 local terms energy: -140.258530 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -505.861190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.861190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618946 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -135.215 Base-Backbone interact. energy: -1.111 local terms energy: -126.991891 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.439 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -545.930654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014660 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.050 local terms energy: -140.440515 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -504.658103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.658103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207042 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.397 local terms energy: -139.519514 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -492.473565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.473565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.154593 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.572 local terms energy: -138.830239 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -40.269 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -472.040596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.040596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.518553 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -127.536 Base-Backbone interact. energy: 2.837 local terms energy: -124.237622 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -598.209676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446307 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.000 local terms energy: -169.472079 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.753 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -593.247250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324244 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.575 local terms energy: -161.873144 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -588.064108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085256 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.243 local terms energy: -160.970017 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -532.731464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.731464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592464 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.408 local terms energy: -139.810031 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 2.861 (S_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: 164 Temperature: 1.100000 Total energy: -543.873148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.873148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374553 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.095 local terms energy: -137.667602 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -39.050 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -505.892912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.892912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.707504 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.613 local terms energy: -138.959813 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -554.830322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.830322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006298 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.001 local terms energy: -144.771055 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -489.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.465225 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.062 local terms energy: -125.000210 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -482.364574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.737875 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -128.272 Base-Backbone interact. energy: 0.595 local terms energy: -119.719501 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -464.984915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.984915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.665131 (E_RNA) where: Base-Base interactions energy: -348.921 where: short stacking energy: -131.236 Base-Backbone interact. energy: -0.670 local terms energy: -118.073864 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -601.965310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233675 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.477 local terms energy: -170.590256 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -591.908478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.908478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053338 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.002 local terms energy: -170.673791 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -573.468522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714206 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.002 local terms energy: -154.429230 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -555.393730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.393730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868755 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.067 local terms energy: -144.258161 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -43.002 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -532.815856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.328405 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -142.045 Base-Backbone interact. energy: 0.986 local terms energy: -140.531953 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.065 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.204453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648872 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.003 local terms energy: -151.130794 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -512.914621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.914621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236658 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -133.461 Base-Backbone interact. energy: 0.253 local terms energy: -142.327800 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -38.943 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -490.715521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135385 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -136.934 Base-Backbone interact. energy: 0.672 local terms energy: -126.920335 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -491.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548465 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -132.571 Base-Backbone interact. energy: 2.837 local terms energy: -129.639472 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -37.840 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -487.193427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.193427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.136712 (E_RNA) where: Base-Base interactions energy: -372.653 where: short stacking energy: -132.721 Base-Backbone interact. energy: 1.803 local terms energy: -120.286030 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -603.709311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.084927 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.001 local terms energy: -167.700624 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -587.620613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202820 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.002 local terms energy: -156.797856 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.968 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -582.956252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112263 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.002 local terms energy: -149.919804 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -546.627234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858166 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.037 local terms energy: -143.938628 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -565.931441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286681 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -160.375 Base-Backbone interact. energy: 0.028 local terms energy: -147.929820 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -527.299755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904778 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -150.557 Base-Backbone interact. energy: -1.376 local terms energy: -136.162034 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -40.917 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -496.889311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.889311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388918 (E_RNA) where: Base-Base interactions energy: -356.341 where: short stacking energy: -133.549 Base-Backbone interact. energy: 3.471 local terms energy: -146.519066 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -39.014 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -504.232186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036656 (E_RNA) where: Base-Base interactions energy: -375.891 where: short stacking energy: -141.661 Base-Backbone interact. energy: 2.826 local terms energy: -133.971751 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.804 (S_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: 166 Temperature: 1.300000 Total energy: -476.557285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.557285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.437089 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.447 local terms energy: -108.885907 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -32.031 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.960730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855756 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -132.381 Base-Backbone interact. energy: 4.262 local terms energy: -126.733461 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -600.258174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463077 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.000 local terms energy: -164.641528 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -594.402957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945252 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -157.750074 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.954 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -582.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091565 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -163.327657 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.751 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -568.196073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612156 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.003 local terms energy: -151.769792 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -538.303488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521144 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -150.229 Base-Backbone interact. energy: 0.104 local terms energy: -134.776848 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -513.541492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.541492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225688 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.570 local terms energy: -139.565080 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -514.934590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.763344 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.620 local terms energy: -135.424357 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -41.270 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -479.072258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.072258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.890902 (E_RNA) where: Base-Base interactions energy: -350.852 where: short stacking energy: -122.675 Base-Backbone interact. energy: -1.635 local terms energy: -130.403765 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 3.819 (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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -469.833394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.347710 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.203 local terms energy: -127.784887 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -490.676596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.676596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141983 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.830 local terms energy: -124.255247 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.507054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790615 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.000 local terms energy: -175.511845 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -583.626102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.907577 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.124 local terms energy: -165.192067 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -585.526139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027108 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.471 local terms energy: -158.414046 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383748 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.782220 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -522.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454773 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -140.141 Base-Backbone interact. energy: 1.316 local terms energy: -135.540853 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -528.197254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.929573 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.299 local terms energy: -131.946300 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.691691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375416 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -141.932 Base-Backbone interact. energy: 1.482 local terms energy: -133.729983 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -498.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.951387 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -128.485 Base-Backbone interact. energy: 0.373 local terms energy: -139.295416 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -485.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.738955 (E_RNA) where: Base-Base interactions energy: -353.172 where: short stacking energy: -133.571 Base-Backbone interact. energy: -1.413 local terms energy: -133.153261 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.271 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -476.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.042145 (E_RNA) where: Base-Base interactions energy: -342.526 where: short stacking energy: -124.669 Base-Backbone interact. energy: -1.212 local terms energy: -134.304002 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.271398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717437 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.001 local terms energy: -166.660213 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -590.693334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945155 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.877742 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.961 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -577.993262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075168 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.246 local terms energy: -155.448849 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -575.389980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.425549 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -142.843020 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.298 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -533.196995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.543723 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -134.910 Base-Backbone interact. energy: 0.915 local terms energy: -148.277158 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -506.988915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.988915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973385 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -135.909 Base-Backbone interact. energy: -1.109 local terms energy: -135.992850 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -35.931 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -494.501778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.543268 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -134.389 Base-Backbone interact. energy: 0.256 local terms energy: -133.460518 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 3.041 (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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -494.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610211 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -125.665 Base-Backbone interact. energy: 5.645 local terms energy: -141.701228 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -480.031124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.246225 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.071 local terms energy: -133.158909 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -445.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.492179 (E_RNA) where: Base-Base interactions energy: -327.703 where: short stacking energy: -122.293 Base-Backbone interact. energy: 2.144 local terms energy: -125.932549 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.399708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.568858 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.001 local terms energy: -164.050085 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.651 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -597.054309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316794 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -156.488363 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -583.747080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069335 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.042 local terms energy: -159.648944 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -580.668107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003855 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.000 local terms energy: -163.448276 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.599 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -512.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901684 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.432 local terms energy: -142.811621 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -512.069295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.833016 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -145.321 Base-Backbone interact. energy: 2.451 local terms energy: -138.129877 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -521.970103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269131 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -145.645 Base-Backbone interact. energy: 2.260 local terms energy: -129.477498 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -40.575 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -493.339884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.590350 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -129.353 Base-Backbone interact. energy: 0.774 local terms energy: -131.761358 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -477.500683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.500683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.104459 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.535 local terms energy: -123.399980 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -473.158008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833413 (E_RNA) where: Base-Base interactions energy: -355.751 where: short stacking energy: -126.199 Base-Backbone interact. energy: -0.340 local terms energy: -118.742766 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.222636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424799 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.795868 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -591.419153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.419153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688312 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.000 local terms energy: -166.980118 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.370 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -574.789423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944226 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.002 local terms energy: -157.077956 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.329 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -579.991320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.991320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180942 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.001 local terms energy: -155.181135 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.756 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -517.210942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.210942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.934796 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.684 local terms energy: -144.332426 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -516.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.240318 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -139.551 Base-Backbone interact. energy: 0.886 local terms energy: -135.597103 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -39.560 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -519.791513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192221 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.083 local terms energy: -144.088222 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -39.655 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: 171 Temperature: 1.250000 Total energy: -489.228249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.908620 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.171 local terms energy: -132.370714 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -494.079769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.507359 (E_RNA) where: Base-Base interactions energy: -358.314 where: short stacking energy: -128.330 Base-Backbone interact. energy: -1.496 local terms energy: -137.526165 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -464.815396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.815396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655051 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -129.162 Base-Backbone interact. energy: 0.606 local terms energy: -134.011848 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 3.840 (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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.579802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782908 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.212 local terms energy: -172.100035 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -588.154624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329315 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.000 local terms energy: -166.273163 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.515 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -578.598375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782971 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.633 local terms energy: -155.575483 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -569.191942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566511 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.007 local terms energy: -151.218576 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -538.551378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924476 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -147.118 Base-Backbone interact. energy: 0.277 local terms energy: -140.993988 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.052 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -519.838846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.838846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.654905 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.648 local terms energy: -142.353561 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -499.842031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321880 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -128.857 Base-Backbone interact. energy: 0.072 local terms energy: -135.100864 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.480 (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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -479.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.921043 (E_RNA) where: Base-Base interactions energy: -339.121 where: short stacking energy: -128.596 Base-Backbone interact. energy: 0.858 local terms energy: -143.657607 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -36.641 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: 172 Temperature: 1.300000 Total energy: -491.865897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.865897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793457 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -141.306 Base-Backbone interact. energy: 2.690 local terms energy: -115.737514 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -456.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.152755 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -118.832 Base-Backbone interact. energy: -1.161 local terms energy: -108.366957 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -598.887112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169503 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.000 local terms energy: -171.054028 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.874 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -594.836364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018021 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.043 local terms energy: -160.856581 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -585.544804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904166 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.162 local terms energy: -158.700755 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.189 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -532.362331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.362331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.206356 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -144.766 Base-Backbone interact. energy: 1.406 local terms energy: -142.079866 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -40.219 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -568.636855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097023 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.005 local terms energy: -158.806583 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -513.304870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072770 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.195 local terms energy: -134.020163 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -507.698421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167015 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.337 local terms energy: -136.151983 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.108 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -522.724395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.724395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374036 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.283 local terms energy: -148.402846 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -457.017956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.212074 (E_RNA) where: Base-Base interactions energy: -323.623 where: short stacking energy: -120.342 Base-Backbone interact. energy: 0.117 local terms energy: -136.705812 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -464.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.683097 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -135.267 Base-Backbone interact. energy: 1.010 local terms energy: -108.070140 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -37.036 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -595.754409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907088 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.730 local terms energy: -161.992384 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -592.655228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739565 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.041 local terms energy: -159.826143 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.770 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -594.778567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.235779 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.013 local terms energy: -163.948473 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -48.089 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -531.799419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.799419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.448460 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.359 local terms energy: -149.530078 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -39.207 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -568.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546617 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.156 local terms energy: -149.297436 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -538.498641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.498641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925121 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -148.458 Base-Backbone interact. energy: 0.296 local terms energy: -139.903094 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -503.225893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.225893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.353158 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.653 local terms energy: -137.937058 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -490.386420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.386420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.110888 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.883 local terms energy: -122.085911 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 3.724 (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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -501.685421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.685421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083678 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -132.143 Base-Backbone interact. energy: 1.499 local terms energy: -131.056343 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.681 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -443.970694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.877538 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.635 local terms energy: -119.249690 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 5.907 (S_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: 175 Temperature: 0.900000 Total energy: -595.280148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580871 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.006 local terms energy: -156.634499 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -587.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883219 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.687829 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -580.296263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807710 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.002 local terms energy: -160.297214 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -581.499398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773897 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.010 local terms energy: -159.541025 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -528.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.161904 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -144.752 Base-Backbone interact. energy: 0.146 local terms energy: -138.445306 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -510.848504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.277762 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.025 local terms energy: -128.182583 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -43.681 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -506.937296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.009501 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -136.948 Base-Backbone interact. energy: 0.126 local terms energy: -142.966440 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -507.031616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179001 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.287 local terms energy: -150.877472 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -490.942336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.942336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.566485 (E_RNA) where: Base-Base interactions energy: -365.935 where: short stacking energy: -131.812 Base-Backbone interact. energy: 6.509 local terms energy: -137.140369 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -435.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.338825 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -118.545 Base-Backbone interact. energy: 1.521 local terms energy: -124.730646 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.716993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194345 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.003 local terms energy: -166.533146 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -580.707409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.707409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186221 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.045 local terms energy: -162.069674 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.713 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -588.078485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462525 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.001 local terms energy: -159.309269 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -581.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005410 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.579 local terms energy: -155.037889 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.318 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -519.001055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.001055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.946014 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -139.405 Base-Backbone interact. energy: 0.108 local terms energy: -146.021477 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -39.992 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -518.138616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.303671 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -142.955 Base-Backbone interact. energy: -1.362 local terms energy: -146.406878 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -507.204396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593025 (E_RNA) where: Base-Base interactions energy: -367.398 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.854 local terms energy: -145.577510 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -485.945964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.730310 (E_RNA) where: Base-Base interactions energy: -352.721 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.818 local terms energy: -133.191935 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -480.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324917 (E_RNA) where: Base-Base interactions energy: -357.431 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.850 local terms energy: -126.044654 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 3.402 (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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -422.930133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.930133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.891883 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.294 local terms energy: -117.863386 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -601.135636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244091 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.002 local terms energy: -166.444038 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -584.693190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124527 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.002 local terms energy: -165.128716 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -573.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701703 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.124 local terms energy: -153.249563 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -47.920 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.035184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270928 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.296 local terms energy: -160.310230 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.790 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -531.755611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966568 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -143.014 Base-Backbone interact. energy: -1.310 local terms energy: -149.431447 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -39.745 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -511.533710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.010084 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -136.280 Base-Backbone interact. energy: 1.446 local terms energy: -144.264939 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -507.574879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.574879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.513218 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -140.944 Base-Backbone interact. energy: 0.577 local terms energy: -138.979758 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -501.150173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206200 (E_RNA) where: Base-Base interactions energy: -379.232 where: short stacking energy: -141.232 Base-Backbone interact. energy: 5.437 local terms energy: -129.410765 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -41.075 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -492.401366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701189 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -133.039 Base-Backbone interact. energy: -1.971 local terms energy: -133.184440 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.542 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -435.734955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.734955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.595803 (E_RNA) where: Base-Base interactions energy: -320.373 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.769 local terms energy: -119.453570 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -593.496921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981114 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.001 local terms energy: -159.265295 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.430973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565864 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.000 local terms energy: -166.814190 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -583.112909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416615 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.011 local terms energy: -166.768018 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.471 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -566.949322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062222 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.337 local terms energy: -145.921270 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.210 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -518.056357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872881 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -142.501 Base-Backbone interact. energy: 3.447 local terms energy: -141.879046 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -536.194443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.194443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078919 (E_RNA) where: Base-Base interactions energy: -385.325 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.341 local terms energy: -151.412959 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.299 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -506.289823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.289823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648561 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.953 local terms energy: -138.789067 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -501.580081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.580081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.737463 (E_RNA) where: Base-Base interactions energy: -356.151 where: short stacking energy: -130.794 Base-Backbone interact. energy: 0.831 local terms energy: -149.417534 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -496.993014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.861990 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.542 local terms energy: -129.521299 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -437.638400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.638400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593612 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -111.037 Base-Backbone interact. energy: 2.342 local terms energy: -114.742241 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 8.955 (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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -591.880217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960313 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.313 local terms energy: -156.777544 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -591.696412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169953 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.000 local terms energy: -159.278266 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -588.763938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209139 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.189550 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.704894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784021 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.014 local terms energy: -152.102581 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -520.703298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.923579 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -142.541 Base-Backbone interact. energy: -1.287 local terms energy: -140.720610 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -507.360980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.360980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595338 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.196 local terms energy: -123.760352 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -504.563204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.563204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289052 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -134.384 Base-Backbone interact. energy: 0.346 local terms energy: -137.002701 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -499.458613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.458613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.307788 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -131.983 Base-Backbone interact. energy: -1.339 local terms energy: -139.169002 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -483.953223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.953223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615852 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -132.049 Base-Backbone interact. energy: 2.723 local terms energy: -131.145193 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -422.711511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.711511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.876784 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -110.038 Base-Backbone interact. energy: 0.666 local terms energy: -107.232305 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -594.340815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413602 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.000 local terms energy: -162.434627 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -593.439901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593189 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.002 local terms energy: -163.490526 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.246401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374786 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.909486 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -565.158157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582948 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.000 local terms energy: -153.156629 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -521.573889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.171957 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -134.613 Base-Backbone interact. energy: -1.024 local terms energy: -133.410905 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -40.377 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -513.176376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.176376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.675474 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.293 local terms energy: -127.455771 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -510.377917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.377917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.903384 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.478 local terms energy: -131.200556 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -494.022574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.022574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.039302 (E_RNA) where: Base-Base interactions energy: -364.900 where: short stacking energy: -135.977 Base-Backbone interact. energy: 1.068 local terms energy: -132.207494 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.017 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -435.016323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.016323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768376 (E_RNA) where: Base-Base interactions energy: -331.986 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.287 local terms energy: -108.495821 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -485.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.059854 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -133.643 Base-Backbone interact. energy: 3.202 local terms energy: -122.818606 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -37.793 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -591.476077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528612 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.000 local terms energy: -164.617903 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -51.342 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135054 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.005 local terms energy: -161.078258 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -578.387993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563044 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.273 local terms energy: -157.581311 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -571.857316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.857316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219034 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -156.702257 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -539.150915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370940 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.960 local terms energy: -147.853608 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -516.618363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285239 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.533 local terms energy: -138.885351 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -512.955382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.272912 (E_RNA) where: Base-Base interactions energy: -380.733 where: short stacking energy: -140.214 Base-Backbone interact. energy: 1.557 local terms energy: -137.196841 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -487.117933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.158550 (E_RNA) where: Base-Base interactions energy: -359.975 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.856 local terms energy: -129.328046 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -420.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.195015 (E_RNA) where: Base-Base interactions energy: -310.213 where: short stacking energy: -107.626 Base-Backbone interact. energy: -1.001 local terms energy: -113.980816 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -475.495685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006510 (E_RNA) where: Base-Base interactions energy: -348.579 where: short stacking energy: -120.812 Base-Backbone interact. energy: 1.676 local terms energy: -130.103201 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -593.805708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253910 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.364934 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.808670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.808670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970639 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -159.017158 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.609 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -582.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.180436 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.001 local terms energy: -157.045499 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -569.926267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.926267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163877 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.158 local terms energy: -144.363144 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.838 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: 182 Temperature: 1.100000 Total energy: -528.342128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.342128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.695081 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -142.238 Base-Backbone interact. energy: -1.332 local terms energy: -140.901549 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -521.424107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.666852 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -136.782 Base-Backbone interact. energy: -1.208 local terms energy: -148.721960 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -497.569013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130588 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -135.095 Base-Backbone interact. energy: -1.666 local terms energy: -114.132473 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -492.822736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145964 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -128.627 Base-Backbone interact. energy: -1.519 local terms energy: -146.198886 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -38.362 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -440.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.454705 (E_RNA) where: Base-Base interactions energy: -326.726 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.664 local terms energy: -115.065030 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -28.500 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: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -443.760836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.643886 (E_RNA) where: Base-Base interactions energy: -336.916 where: short stacking energy: -116.587 Base-Backbone interact. energy: 0.162 local terms energy: -110.890751 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -594.288795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308168 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.041 local terms energy: -159.014325 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -589.051847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172431 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.002 local terms energy: -158.078291 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -580.219988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347105 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.122 local terms energy: -155.673179 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.596 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -568.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826555 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.003 local terms energy: -134.107749 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -48.063 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -528.503853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.180666 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.626 local terms energy: -139.324982 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -519.898292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.898292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657162 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.639 local terms energy: -143.392976 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -516.611336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.202033 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -130.296 Base-Backbone interact. energy: 0.969 local terms energy: -146.404547 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -490.573395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.104748 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -137.046 Base-Backbone interact. energy: 2.011 local terms energy: -137.588622 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -40.742 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -449.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.520907 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.202 local terms energy: -117.782983 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -450.784933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.784933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.945466 (E_RNA) where: Base-Base interactions energy: -342.208 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.574 local terms energy: -112.163655 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -599.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759605 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.279 local terms energy: -161.538972 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -591.084264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.084264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283364 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.000 local terms energy: -163.873990 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.433465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743923 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -163.848604 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.997644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258237 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.280 local terms energy: -155.657268 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -522.177923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911650 (E_RNA) where: Base-Base interactions energy: -389.085 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.136 local terms energy: -133.689928 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -37.493 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -519.554811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950853 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -138.380 Base-Backbone interact. energy: 0.575 local terms energy: -142.130908 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -487.312518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.784626 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -134.851 Base-Backbone interact. energy: 0.888 local terms energy: -136.190446 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.590485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.590485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.132234 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.757 local terms energy: -130.707808 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -41.711 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: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -456.557993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.557993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.392552 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -116.775 Base-Backbone interact. energy: 0.277 local terms energy: -114.653774 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -31.334 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -400.878094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.878094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.632990 (E_RNA) where: Base-Base interactions energy: -300.899 where: short stacking energy: -110.644 Base-Backbone interact. energy: 2.902 local terms energy: -108.636381 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -602.942575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223191 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.000 local terms energy: -168.521204 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -595.736269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754365 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.579317 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -584.372950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424165 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.005 local terms energy: -159.029880 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -579.904872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013074 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.157 local terms energy: -157.398475 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -529.078678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.078678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.313495 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -142.249 Base-Backbone interact. energy: -0.555 local terms energy: -143.640340 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -39.552 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -523.037416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.037416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.718813 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.440 local terms energy: -136.493779 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -493.699559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.570385 (E_RNA) where: Base-Base interactions energy: -367.816 where: short stacking energy: -134.745 Base-Backbone interact. energy: 1.135 local terms energy: -127.889112 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -496.169859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521252 (E_RNA) where: Base-Base interactions energy: -375.547 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.456 local terms energy: -123.518439 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 3.351 (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: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -456.089977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.417402 (E_RNA) where: Base-Base interactions energy: -345.617 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.356 local terms energy: -113.444412 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 3.327 (S_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: 185 Temperature: 1.350000 Total energy: -447.350800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.350800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.179972 (E_RNA) where: Base-Base interactions energy: -332.627 where: short stacking energy: -117.535 Base-Backbone interact. energy: 1.735 local terms energy: -121.288356 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -600.910485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101808 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.000 local terms energy: -171.393284 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.630448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819096 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.160 local terms energy: -154.380815 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.703 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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -592.501097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726156 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.001 local terms energy: -163.983373 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.041 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -573.452293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668635 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.239 local terms energy: -152.642038 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -532.270031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.545543 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -150.685 Base-Backbone interact. energy: 5.269 local terms energy: -142.693312 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -509.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974254 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -136.028 Base-Backbone interact. energy: -0.184 local terms energy: -133.995144 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -504.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789230 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -135.411 Base-Backbone interact. energy: 0.634 local terms energy: -139.287343 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -479.093544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.093544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006560 (E_RNA) where: Base-Base interactions energy: -352.305 where: short stacking energy: -124.413 Base-Backbone interact. energy: 2.327 local terms energy: -131.028026 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -37.974 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -468.035745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.405194 (E_RNA) where: Base-Base interactions energy: -352.827 where: short stacking energy: -130.767 Base-Backbone interact. energy: 1.456 local terms energy: -121.033300 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -447.283541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.283541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.419448 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.394 local terms energy: -116.894295 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -32.618 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: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -593.367924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493299 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.001 local terms energy: -158.828901 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.295 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -591.180896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343890 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.002 local terms energy: -166.106404 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -571.595824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.841275 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.002 local terms energy: -153.141346 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -575.508654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718904 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.008 local terms energy: -160.579686 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.447 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -498.660960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.660960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655625 (E_RNA) where: Base-Base interactions energy: -367.339 where: short stacking energy: -138.682 Base-Backbone interact. energy: 0.460 local terms energy: -136.823861 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -506.409744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172840 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.430 local terms energy: -134.716727 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 2.763 (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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -506.566561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349706 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.015 local terms energy: -126.977048 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.783 (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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -481.348969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.348969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445611 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -128.984 Base-Backbone interact. energy: 2.583 local terms energy: -129.034911 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -464.837938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.685119 (E_RNA) where: Base-Base interactions energy: -334.727 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.027 local terms energy: -132.931712 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -438.781694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.781694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892703 (E_RNA) where: Base-Base interactions energy: -338.963 where: short stacking energy: -121.914 Base-Backbone interact. energy: 0.138 local terms energy: -102.068453 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -597.125300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361720 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.000 local terms energy: -161.740665 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -595.978108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104187 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.002 local terms energy: -162.788318 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.638 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: 188 Temperature: 1.000000 Total energy: -576.449258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.449258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668173 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.004 local terms energy: -155.649956 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.654 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.829333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133409 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.008 local terms energy: -151.655189 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.102 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -525.179682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128270 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -144.626 Base-Backbone interact. energy: -1.311 local terms energy: -140.379750 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 3.949 (S_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: -505.614770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730459 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -138.352 Base-Backbone interact. energy: 0.885 local terms energy: -143.900697 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -495.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.270884 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -141.320 Base-Backbone interact. energy: 1.156 local terms energy: -128.560501 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -501.685531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.685531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.208402 (E_RNA) where: Base-Base interactions energy: -367.038 where: short stacking energy: -131.887 Base-Backbone interact. energy: 2.730 local terms energy: -137.900348 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -39.468 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -450.859627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.859627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.312432 (E_RNA) where: Base-Base interactions energy: -328.112 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.099 local terms energy: -124.101973 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -477.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340968 (E_RNA) where: Base-Base interactions energy: -351.490 where: short stacking energy: -131.581 Base-Backbone interact. energy: 0.142 local terms energy: -127.993102 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 2.244 (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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -599.794632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140605 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.001 local terms energy: -168.120054 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -584.011934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242994 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.002 local terms energy: -160.116302 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -584.309444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615109 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.294 local terms energy: -158.590982 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.159 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -573.698699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804207 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.020 local terms energy: -157.974434 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -540.247596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.546577 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -145.417 Base-Backbone interact. energy: -1.117 local terms energy: -137.179497 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -498.168019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.168019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.855877 (E_RNA) where: Base-Base interactions energy: -362.001 where: short stacking energy: -134.553 Base-Backbone interact. energy: 0.495 local terms energy: -138.349689 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -487.989147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.408472 (E_RNA) where: Base-Base interactions energy: -359.443 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.096 local terms energy: -133.326821 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -498.229173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.229173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552768 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -134.242 Base-Backbone interact. energy: 3.272 local terms energy: -131.500422 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -39.143 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -467.218600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.218600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.561830 (E_RNA) where: Base-Base interactions energy: -336.933 where: short stacking energy: -123.769 Base-Backbone interact. energy: 1.835 local terms energy: -136.463401 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 4.343 (S_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: 189 Temperature: 1.350000 Total energy: -477.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.282363 (E_RNA) where: Base-Base interactions energy: -355.005 where: short stacking energy: -131.907 Base-Backbone interact. energy: 4.761 local terms energy: -134.037743 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -593.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491036 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -165.168850 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -591.914571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139421 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -171.434 Base-Backbone interact. energy: 0.046 local terms energy: -158.572952 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.302 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: 190 Temperature: 1.000000 Total energy: -577.745027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870213 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.043 local terms energy: -163.157286 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -567.124890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689017 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.002 local terms energy: -146.125577 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -539.898000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481369 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -145.468 Base-Backbone interact. energy: -1.344 local terms energy: -143.400733 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.591 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -503.992813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.992813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.431673 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.470 local terms energy: -144.628730 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -511.241787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.414876 (E_RNA) where: Base-Base interactions energy: -390.444 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.249 local terms energy: -120.722023 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.993 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -486.347082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.347082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281464 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.502 local terms energy: -123.066239 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -502.184925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.019961 (E_RNA) where: Base-Base interactions energy: -364.879 where: short stacking energy: -132.223 Base-Backbone interact. energy: 0.478 local terms energy: -138.619413 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -458.533143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.533143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488297 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -132.895 Base-Backbone interact. energy: 0.400 local terms energy: -119.279472 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.955 (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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.040855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356379 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.000 local terms energy: -171.511897 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.650 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -592.842997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080447 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.002 local terms energy: -161.577113 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -583.243924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444199 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.042 local terms energy: -155.217946 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -569.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796097 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.024 local terms energy: -158.558225 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -536.859706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336560 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -155.261 Base-Backbone interact. energy: 2.122 local terms energy: -135.304827 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -40.884 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: 191 Temperature: 1.150000 Total energy: -525.344689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.344689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.324336 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -140.663 Base-Backbone interact. energy: -0.258 local terms energy: -141.463242 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -493.192534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.192534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647750 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.478 local terms energy: -141.896142 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 4.455 (S_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: 191 Temperature: 1.250000 Total energy: -482.374847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.374847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.011901 (E_RNA) where: Base-Base interactions energy: -360.871 where: short stacking energy: -134.426 Base-Backbone interact. energy: 4.960 local terms energy: -128.100466 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -496.531100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.531100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480597 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -137.510 Base-Backbone interact. energy: 5.507 local terms energy: -137.150750 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -465.828502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.828502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.040003 (E_RNA) where: Base-Base interactions energy: -342.207 where: short stacking energy: -133.465 Base-Backbone interact. energy: 0.311 local terms energy: -129.143350 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 5.212 (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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -591.654019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.654019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012247 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.003 local terms energy: -159.615049 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -594.727421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046571 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.004 local terms energy: -167.366102 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -586.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594467 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.136 local terms energy: -154.650796 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.754 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -577.486416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911907 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -160.694 Base-Backbone interact. energy: -1.010 local terms energy: -158.686119 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -520.204610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755382 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -143.488 Base-Backbone interact. energy: 0.037 local terms energy: -127.842977 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -520.941438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.941438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028254 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -136.341 Base-Backbone interact. energy: 0.227 local terms energy: -138.306069 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -498.697434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903048 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.280 local terms energy: -133.615576 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -497.265525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887387 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -139.837 Base-Backbone interact. energy: 2.782 local terms energy: -140.069789 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -499.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.357446 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.304 local terms energy: -116.423780 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -460.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681749 (E_RNA) where: Base-Base interactions energy: -354.955 where: short stacking energy: -131.460 Base-Backbone interact. energy: 1.457 local terms energy: -112.183607 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -599.300382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508588 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.486 local terms energy: -169.273678 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.814 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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -590.841269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189944 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.002 local terms energy: -165.711815 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.026 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -580.626580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035274 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.001 local terms energy: -160.098912 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -581.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407845 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.006 local terms energy: -151.995670 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.741 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -532.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942204 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -140.682 Base-Backbone interact. energy: 0.558 local terms energy: -146.128240 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -519.565253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.481846 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -142.375 Base-Backbone interact. energy: 0.251 local terms energy: -142.015538 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -494.557505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809295 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.907 local terms energy: -123.195808 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -475.514500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.514500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503924 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.185 local terms energy: -136.079366 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.626 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.988343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.988343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031137 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -126.625 Base-Backbone interact. energy: 1.671 local terms energy: -132.249584 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.043 (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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -484.706097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.706097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.556335 (E_RNA) where: Base-Base interactions energy: -351.952 where: short stacking energy: -125.654 Base-Backbone interact. energy: -1.601 local terms energy: -132.003690 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.442 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -597.450662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.601105 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.242 local terms energy: -168.950953 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -595.384445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715625 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.000 local terms energy: -163.786379 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.331 (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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -577.723105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948639 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.001867 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.319 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -586.719574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215356 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.212 local terms energy: -159.548064 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.613 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -521.250447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.250447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845402 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -139.863 Base-Backbone interact. energy: 0.945 local terms energy: -151.954831 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -39.667 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -509.247543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.247543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.600576 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.711 local terms energy: -133.673812 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -494.406869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.406869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195759 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.204 local terms energy: -142.585956 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -495.649204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.649204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.627165 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -139.858 Base-Backbone interact. energy: 3.640 local terms energy: -123.616781 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -476.132442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779806 (E_RNA) where: Base-Base interactions energy: -361.707 where: short stacking energy: -130.934 Base-Backbone interact. energy: -0.140 local terms energy: -117.932350 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -482.276689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.276689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288252 (E_RNA) where: Base-Base interactions energy: -353.080 where: short stacking energy: -130.498 Base-Backbone interact. energy: -0.339 local terms energy: -130.926724 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130496 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.001 local terms energy: -173.703235 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -592.100876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252532 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.000 local terms energy: -159.346662 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -585.487832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663603 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.003 local terms energy: -154.036407 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.176 (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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -575.248174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400066 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.122 local terms energy: -154.394387 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.549 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -535.768613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166073 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -145.098 Base-Backbone interact. energy: 1.648 local terms energy: -145.771525 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -478.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.885278 (E_RNA) where: Base-Base interactions energy: -346.140 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.058 local terms energy: -138.604993 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -514.857478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.412221 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -141.397 Base-Backbone interact. energy: 1.228 local terms energy: -138.465125 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -38.353 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -486.721449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.721449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.454439 (E_RNA) where: Base-Base interactions energy: -359.095 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.472 local terms energy: -130.887819 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -467.663555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.768065 (E_RNA) where: Base-Base interactions energy: -342.374 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.788 local terms energy: -130.605890 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -462.441857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.441857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.368891 (E_RNA) where: Base-Base interactions energy: -347.611 where: short stacking energy: -128.881 Base-Backbone interact. energy: 1.161 local terms energy: -118.846191 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -592.372324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919489 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.000 local terms energy: -158.866755 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -52.285 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -589.266997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421393 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.512339 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -575.341443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519985 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.075 local terms energy: -149.502151 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.793 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -580.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336368 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.002 local terms energy: -165.013891 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.820 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: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -526.849384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.849384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087948 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -146.353 Base-Backbone interact. energy: 3.592 local terms energy: -131.703238 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -492.799626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.800383 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -136.242 Base-Backbone interact. energy: 0.938 local terms energy: -131.787637 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -504.954605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.954605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.204982 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.415 local terms energy: -126.646550 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -35.720 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -507.414591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.414591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.103234 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.577 local terms energy: -135.373520 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 3.689 (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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -473.959077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.959077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.032492 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -132.597 Base-Backbone interact. energy: 2.209 local terms energy: -121.164231 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -468.454369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.454369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.233165 (E_RNA) where: Base-Base interactions energy: -345.970 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.491 local terms energy: -123.772082 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -36.888 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -596.786286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171073 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.891723 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -585.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246647 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.824256 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -572.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934472 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -146.113631 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -574.319192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585940 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.042 local terms energy: -162.289275 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -535.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154776 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -146.056 Base-Backbone interact. energy: 0.866 local terms energy: -144.425984 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -491.647961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.983497 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -125.988 Base-Backbone interact. energy: 5.945 local terms energy: -140.303368 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 4.336 (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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -474.542927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.542927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588977 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -133.240 Base-Backbone interact. energy: 3.721 local terms energy: -137.049574 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -509.880627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.880627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788965 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -131.581 Base-Backbone interact. energy: 0.895 local terms energy: -145.964203 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -35.852 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -511.267290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810800 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -132.990 Base-Backbone interact. energy: 3.472 local terms energy: -147.559858 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -465.038922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.038922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.067580 (E_RNA) where: Base-Base interactions energy: -331.580 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.892 local terms energy: -134.595154 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -596.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715736 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -171.836146 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.239 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.327270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554892 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.003 local terms energy: -166.319779 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -580.097809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309180 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.002 local terms energy: -158.581027 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -576.180789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758584 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.103169 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -523.146859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.146859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308237 (E_RNA) where: Base-Base interactions energy: -385.282 where: short stacking energy: -138.288 Base-Backbone interact. energy: 2.259 local terms energy: -143.533543 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -499.594294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.594294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.538390 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -132.949 Base-Backbone interact. energy: 2.123 local terms energy: -132.543697 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.944 (S_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: 198 Temperature: 1.200000 Total energy: -504.023128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648381 (E_RNA) where: Base-Base interactions energy: -360.789 where: short stacking energy: -135.191 Base-Backbone interact. energy: 2.147 local terms energy: -147.006391 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.018 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -479.058683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.058683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.721247 (E_RNA) where: Base-Base interactions energy: -351.276 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.805 local terms energy: -133.479964 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -481.233295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741445 (E_RNA) where: Base-Base interactions energy: -354.017 where: short stacking energy: -136.342 Base-Backbone interact. energy: -1.240 local terms energy: -128.483770 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 2.508 (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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -462.116825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.116825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244426 (E_RNA) where: Base-Base interactions energy: -347.141 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.038 local terms energy: -116.065292 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -36.741 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -597.677289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906058 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.010 local terms energy: -168.555748 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.291050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581855 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.246 local terms energy: -163.389488 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.009 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -592.647872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849996 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.291 local terms energy: -163.927084 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -578.176220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317157 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.001 local terms energy: -148.247180 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -51.397 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -539.656758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.656758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405867 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -145.650 Base-Backbone interact. energy: 3.604 local terms energy: -149.149339 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.780 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -521.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.994046 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -136.631 Base-Backbone interact. energy: 0.046 local terms energy: -139.553567 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -37.973 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -477.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096268 (E_RNA) where: Base-Base interactions energy: -347.681 where: short stacking energy: -126.202 Base-Backbone interact. energy: 1.583 local terms energy: -138.998596 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -496.175433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.175433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.022024 (E_RNA) where: Base-Base interactions energy: -363.289 where: short stacking energy: -129.066 Base-Backbone interact. energy: 0.608 local terms energy: -135.341346 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -469.266352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506637 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -125.121 Base-Backbone interact. energy: 2.003 local terms energy: -134.845854 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -505.944289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431623 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.071 local terms energy: -133.699689 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -596.523627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601264 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.000 local terms energy: -168.225494 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -591.466808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683923 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -160.686296 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -584.054019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122954 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.003 local terms energy: -161.694328 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -576.322186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.322186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141428 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.122 local terms energy: -163.384741 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.475 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -536.021952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028765 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -144.534 Base-Backbone interact. energy: 1.574 local terms energy: -142.583194 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 3.007 (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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -499.538783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.538783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.064950 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -135.480 Base-Backbone interact. energy: -1.443 local terms energy: -125.373102 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -502.777493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.777493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.580435 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -135.132 Base-Backbone interact. energy: -0.092 local terms energy: -125.717881 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -451.288116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.288116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.539596 (E_RNA) where: Base-Base interactions energy: -328.250 where: short stacking energy: -122.153 Base-Backbone interact. energy: -0.550 local terms energy: -130.739058 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 8.251 (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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -477.860912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.860912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577242 (E_RNA) where: Base-Base interactions energy: -353.446 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.036 local terms energy: -126.095444 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -474.918399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.918399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.587878 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -123.209 Base-Backbone interact. energy: -2.013 local terms energy: -123.179415 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -33.382 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -596.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.210261 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.290 local terms energy: -172.083248 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -587.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600025 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.128 local terms energy: -161.319884 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.939 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: 201 Temperature: 1.000000 Total energy: -575.661068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769254 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.005 local terms energy: -157.209715 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -581.472603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626538 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.041 local terms energy: -164.597435 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -532.998390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.998390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878692 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -151.768 Base-Backbone interact. energy: 1.497 local terms energy: -136.964905 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.965 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -502.593260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.593260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375776 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -138.130 Base-Backbone interact. energy: 3.307 local terms energy: -132.524307 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 1.783 (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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -512.972173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383644 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.525 local terms energy: -129.248404 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -483.871548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.871548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.604592 (E_RNA) where: Base-Base interactions energy: -361.155 where: short stacking energy: -127.572 Base-Backbone interact. energy: 0.324 local terms energy: -125.773772 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -440.159944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.159944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.030690 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -119.313 Base-Backbone interact. energy: -1.079 local terms energy: -120.332417 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -476.108688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.108688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618748 (E_RNA) where: Base-Base interactions energy: -346.358 where: short stacking energy: -126.988 Base-Backbone interact. energy: 0.363 local terms energy: -134.623869 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.356922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004847 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.591 local terms energy: -171.955488 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -583.270604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499030 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.005 local terms energy: -157.586480 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.242817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348721 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.004 local terms energy: -164.589735 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.357071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631148 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.001 local terms energy: -155.682914 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -532.745594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.398195 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.028 local terms energy: -145.956032 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -38.852 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -499.622263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.860913 (E_RNA) where: Base-Base interactions energy: -359.061 where: short stacking energy: -136.515 Base-Backbone interact. energy: 1.638 local terms energy: -144.631304 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.886867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568671 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.093 local terms energy: -127.895563 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -40.263 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -501.416029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.124099 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -137.008 Base-Backbone interact. energy: 3.763 local terms energy: -127.050451 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -438.850132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.850132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.601236 (E_RNA) where: Base-Base interactions energy: -343.874 where: short stacking energy: -117.586 Base-Backbone interact. energy: 1.490 local terms energy: -105.217237 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -475.685572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.685572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933462 (E_RNA) where: Base-Base interactions energy: -356.938 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.478 local terms energy: -120.518101 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -595.691416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758864 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.330 local terms energy: -164.822996 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -596.110113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589201 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.000 local terms energy: -172.732832 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -51.290 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -584.326928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.326928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558578 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.042 local terms energy: -159.001810 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.041 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -577.138924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531910 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.000 local terms energy: -152.995758 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -528.750379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.262045 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.837 local terms energy: -133.993861 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -512.638705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.638705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547791 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -141.554 Base-Backbone interact. energy: 0.555 local terms energy: -134.059443 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -36.477 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -493.094621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.094621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.374389 (E_RNA) where: Base-Base interactions energy: -354.937 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.985 local terms energy: -139.452578 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -460.191663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.191663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.221174 (E_RNA) where: Base-Base interactions energy: -340.247 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.484 local terms energy: -124.490648 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -499.343479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515274 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -137.777 Base-Backbone interact. energy: 1.162 local terms energy: -128.010249 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -463.694641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.694641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.966761 (E_RNA) where: Base-Base interactions energy: -332.420 where: short stacking energy: -120.383 Base-Backbone interact. energy: 0.145 local terms energy: -134.691609 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 3.272 (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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -597.326838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600365 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.295 local terms energy: -170.193842 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -588.722730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877311 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.006 local terms energy: -156.350798 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -588.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426139 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.003 local terms energy: -164.538782 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.817 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -574.149238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955125 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.575 local terms energy: -158.030957 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.728 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -539.935167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.283963 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -143.616 Base-Backbone interact. energy: -1.452 local terms energy: -157.007722 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -508.612972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.991575 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -146.299 Base-Backbone interact. energy: 2.694 local terms energy: -131.407445 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -38.142 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -468.573577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.577954 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -124.401 Base-Backbone interact. energy: 4.233 local terms energy: -128.808059 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -493.869109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.869109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.138284 (E_RNA) where: Base-Base interactions energy: -363.294 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.092 local terms energy: -133.018993 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -492.526698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.526698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034230 (E_RNA) where: Base-Base interactions energy: -371.489 where: short stacking energy: -139.873 Base-Backbone interact. energy: 1.468 local terms energy: -127.012912 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 4.508 (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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -464.023807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.023807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.060834 (E_RNA) where: Base-Base interactions energy: -348.191 where: short stacking energy: -132.921 Base-Backbone interact. energy: 2.408 local terms energy: -120.277984 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -603.483561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704869 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.000 local terms energy: -165.370899 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.085 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -594.472644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577502 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.279 local terms energy: -166.056297 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -578.871272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090270 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.003 local terms energy: -157.146825 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -548.390833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.200656 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -142.695 Base-Backbone interact. energy: -1.523 local terms energy: -144.906768 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -38.993 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: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -568.194732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771698 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.000 local terms energy: -156.648643 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.959 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: 205 Temperature: 1.150000 Total energy: -506.796406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.941121 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -143.760 Base-Backbone interact. energy: 2.297 local terms energy: -125.518474 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -41.212 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -454.832979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.832979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.680578 (E_RNA) where: Base-Base interactions energy: -342.182 where: short stacking energy: -123.481 Base-Backbone interact. energy: 0.080 local terms energy: -117.578765 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -33.395 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -497.084171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.086857 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -140.411 Base-Backbone interact. energy: 1.477 local terms energy: -125.288374 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -474.437695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.437695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588724 (E_RNA) where: Base-Base interactions energy: -352.288 where: short stacking energy: -134.500 Base-Backbone interact. energy: 0.859 local terms energy: -127.222578 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 4.151 (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: 205 Temperature: 1.350000 Total energy: -469.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.183679 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.366 local terms energy: -110.454864 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -601.293104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573830 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.000 local terms energy: -173.495863 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -50.861 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -591.125338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216359 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.002 local terms energy: -157.280804 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -583.292327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512990 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.874 local terms energy: -155.708886 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.198 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -533.653023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.653023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.508214 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.436 local terms energy: -147.200675 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -37.472 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -571.775520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986950 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.005 local terms energy: -150.384495 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -509.569230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069689 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.672 local terms energy: -144.620377 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -38.268 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -504.501284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.174582 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -138.804 Base-Backbone interact. energy: 0.453 local terms energy: -137.049918 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -451.261452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.261452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817769 (E_RNA) where: Base-Base interactions energy: -331.350 where: short stacking energy: -116.432 Base-Backbone interact. energy: 5.850 local terms energy: -127.317467 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -490.797571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.797571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402716 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -136.356 Base-Backbone interact. energy: 1.645 local terms energy: -117.738805 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -35.127 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -495.906849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.906849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938494 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.482 local terms energy: -136.134205 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -37.241 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -595.873782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245409 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.000 local terms energy: -168.601802 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.639 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -590.437135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009013 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.284100 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.090 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -576.497985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746541 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.005 local terms energy: -156.395149 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.120 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -579.561280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672552 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.239 local terms energy: -161.834502 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -517.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894855 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -140.068 Base-Backbone interact. energy: 0.441 local terms energy: -137.287320 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -516.872233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.665934 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.754 local terms energy: -133.667623 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -499.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.876988 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -130.586 Base-Backbone interact. energy: 0.030 local terms energy: -146.457282 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.237044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.237044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.156441 (E_RNA) where: Base-Base interactions energy: -359.442 where: short stacking energy: -132.830 Base-Backbone interact. energy: 1.657 local terms energy: -130.370975 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -436.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.995784 (E_RNA) where: Base-Base interactions energy: -331.811 where: short stacking energy: -119.248 Base-Backbone interact. energy: 4.613 local terms energy: -113.797392 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -486.601461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423821 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -128.949 Base-Backbone interact. energy: 0.585 local terms energy: -137.115591 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -602.933776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106097 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.289 local terms energy: -169.276601 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -588.046204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259379 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -164.114927 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -585.200169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388657 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -154.904163 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829614 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.001 local terms energy: -156.194517 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -522.352587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.352587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092953 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.448 local terms energy: -145.748416 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -512.485763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214898 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.210 local terms energy: -126.440833 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 1.729 (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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -488.575927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.784760 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -135.623 Base-Backbone interact. energy: 0.711 local terms energy: -127.624219 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -38.268 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -516.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524587 (E_RNA) where: Base-Base interactions energy: -371.831 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.580 local terms energy: -144.113251 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -467.981895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.526198 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -127.711 Base-Backbone interact. energy: 1.096 local terms energy: -118.724126 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -415.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.607540 (E_RNA) where: Base-Base interactions energy: -308.042 where: short stacking energy: -117.883 Base-Backbone interact. energy: 0.472 local terms energy: -113.038265 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -32.367 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -597.209713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954543 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.006 local terms energy: -168.264411 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.646 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -593.475084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719196 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.123 local terms energy: -163.128217 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -572.863905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111136 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.042 local terms energy: -156.468028 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.442 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: 209 Temperature: 1.050000 Total energy: -575.606472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972542 (E_RNA) where: Base-Base interactions energy: -415.238 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.123 local terms energy: -160.612201 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -49.279 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -531.250191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.250191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602138 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.260 local terms energy: -127.851976 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -524.246724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900366 (E_RNA) where: Base-Base interactions energy: -377.410 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.462 local terms energy: -147.028752 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -43.521 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -507.303902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.303902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.751138 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -140.769 Base-Backbone interact. energy: 0.699 local terms energy: -131.886728 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -514.187786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.187786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.173132 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -148.478 Base-Backbone interact. energy: 0.079 local terms energy: -128.755078 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -478.442109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.671534 (E_RNA) where: Base-Base interactions energy: -361.773 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.171 local terms energy: -118.069152 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -401.429946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.429946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.354785 (E_RNA) where: Base-Base interactions energy: -288.784 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.343 local terms energy: -120.227929 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 7.925 (S_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: -604.458452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879275 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.290 local terms energy: -171.934412 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.683 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -595.388498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473674 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -167.263576 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.787 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -579.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981185 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.171 local terms energy: -160.864700 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -567.264742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365698 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.284 local terms energy: -152.257181 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.001 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: 210 Temperature: 1.100000 Total energy: -531.247684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.247684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024091 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -150.922 Base-Backbone interact. energy: 5.680 local terms energy: -143.860982 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -526.397096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.176478 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -145.030 Base-Backbone interact. energy: 2.816 local terms energy: -154.309983 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -517.291367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570692 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.675 local terms energy: -146.102534 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -484.768932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.768932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.332158 (E_RNA) where: Base-Base interactions energy: -362.209 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.363 local terms energy: -125.760185 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -36.803 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -458.801739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.801739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906001 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -129.629 Base-Backbone interact. energy: 3.260 local terms energy: -133.641069 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 6.104 (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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -403.782279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.782279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.780799 (E_RNA) where: Base-Base interactions energy: -299.957 where: short stacking energy: -101.463 Base-Backbone interact. energy: -0.453 local terms energy: -113.369971 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 9.999 (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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -598.636102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.636102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809877 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.042 local terms energy: -170.064705 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -49.820 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -586.809213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021458 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.001 local terms energy: -168.703870 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -52.638 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -573.100425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.638623 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -149.784996 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -570.712977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899550 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -154.603104 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -524.854553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.185370 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.651 local terms energy: -140.587555 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -513.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.776620 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.946 local terms energy: -131.856864 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -510.152072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.152072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490583 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -135.581 Base-Backbone interact. energy: -1.371 local terms energy: -132.996585 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -505.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628243 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -144.682 Base-Backbone interact. energy: 5.166 local terms energy: -129.516969 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -480.966359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.966359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969821 (E_RNA) where: Base-Base interactions energy: -354.936 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.105 local terms energy: -128.928734 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -403.800309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.800309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.265817 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.300 local terms energy: -106.313598 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 11.466 (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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -594.143651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390344 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.002 local terms energy: -166.646522 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -581.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573671 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.124 local terms energy: -148.905536 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -580.873346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335860 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.008 local terms energy: -157.586777 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -565.896212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589462 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.003 local terms energy: -148.582132 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.150 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -524.316825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.316825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.871218 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.533 local terms energy: -145.857816 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -40.244 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -526.583398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.583398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.112668 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.786 local terms energy: -143.305556 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -41.078 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -524.421921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965867 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.382 local terms energy: -130.294610 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -39.317 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -505.416909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.804682 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.569 local terms energy: -122.836334 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -493.269310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.269310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271985 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -135.161 Base-Backbone interact. energy: 1.659 local terms energy: -132.141501 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -399.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.272828 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -115.633 Base-Backbone interact. energy: 2.172 local terms energy: -104.761868 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 14.904 (S_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: -591.194834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309637 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.000 local terms energy: -161.228610 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -580.424887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.424887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451882 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.917454 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -581.930980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073292 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.662761 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -50.632 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -576.498957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726136 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -151.302021 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.425 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -516.193687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.193687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874467 (E_RNA) where: Base-Base interactions energy: -381.435 where: short stacking energy: -147.066 Base-Backbone interact. energy: 0.753 local terms energy: -137.192420 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.452 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -516.294040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.497267 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -133.938 Base-Backbone interact. energy: 1.961 local terms energy: -133.473530 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -508.851466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620773 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.009 local terms energy: -126.897062 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -464.994839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.994839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.145968 (E_RNA) where: Base-Base interactions energy: -351.551 where: short stacking energy: -128.009 Base-Backbone interact. energy: 8.569 local terms energy: -126.164107 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -489.905452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.905452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.023410 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -128.009 Base-Backbone interact. energy: 0.813 local terms energy: -130.414076 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 2.118 (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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -406.176251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.176251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.681514 (E_RNA) where: Base-Base interactions energy: -304.159 where: short stacking energy: -108.318 Base-Backbone interact. energy: 0.968 local terms energy: -111.490571 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 8.505 (S_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: 214 Temperature: 0.900000 Total energy: -593.019535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252274 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.282 local terms energy: -171.592242 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -590.559879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171643 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.063 local terms energy: -160.151556 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -570.271403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598753 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.122 local terms energy: -141.588445 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.513 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -578.176782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.336660 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -155.373062 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -515.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727861 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.525 local terms energy: -142.000757 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -512.086586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.636308 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.152 local terms energy: -137.208388 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -479.449899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798850 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -125.018 Base-Backbone interact. energy: 0.276 local terms energy: -139.000556 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -486.062578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.740399 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -141.888 Base-Backbone interact. energy: 0.346 local terms energy: -116.369969 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -479.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803110 (E_RNA) where: Base-Base interactions energy: -361.894 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.057 local terms energy: -118.851463 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -431.743674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.743674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974774 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -114.672 Base-Backbone interact. energy: 1.164 local terms energy: -113.293873 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -584.017210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199390 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.002 local terms energy: -150.636238 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -580.813710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219455 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -163.864259 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -582.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508894 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.001 local terms energy: -167.753965 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -578.670311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235036 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.123026 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -522.309071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.309071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776142 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.567 local terms energy: -132.255832 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -520.889045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.889045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.610842 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -140.264 Base-Backbone interact. energy: 1.032 local terms energy: -141.544400 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -496.647862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.647862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302066 (E_RNA) where: Base-Base interactions energy: -357.510 where: short stacking energy: -141.264 Base-Backbone interact. energy: 1.384 local terms energy: -143.176442 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -471.412451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.851750 (E_RNA) where: Base-Base interactions energy: -340.924 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.033 local terms energy: -132.926656 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -482.354581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.909651 (E_RNA) where: Base-Base interactions energy: -358.314 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.045 local terms energy: -124.550615 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -35.636 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -413.199681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.199681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.895064 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -111.578 Base-Backbone interact. energy: 4.735 local terms energy: -116.348230 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 9.695 (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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -582.778846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.778846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.952340 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.000 local terms energy: -160.210353 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.815 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.816520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982392 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.003 local terms energy: -162.894668 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.763 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -586.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910050 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.002 local terms energy: -158.124382 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -567.963944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252056 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.001 local terms energy: -147.139702 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -531.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.630905 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -142.815 Base-Backbone interact. energy: 1.126 local terms energy: -143.944576 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -42.230 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -509.856189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.856189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713765 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -141.442 Base-Backbone interact. energy: -1.047 local terms energy: -124.704516 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -505.357635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.357635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.419023 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -132.867 Base-Backbone interact. energy: 1.668 local terms energy: -141.565333 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.708 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -475.591468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033529 (E_RNA) where: Base-Base interactions energy: -343.631 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.060 local terms energy: -138.342208 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -499.312487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.557236 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -136.832 Base-Backbone interact. energy: 0.123 local terms energy: -138.420072 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 5.245 (S_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: 216 Temperature: 1.350000 Total energy: -407.458325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.458325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.806381 (E_RNA) where: Base-Base interactions energy: -306.921 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.505 local terms energy: -109.380368 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -585.679203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864458 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.000 local terms energy: -151.642104 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -585.401040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816136 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.575 local terms energy: -164.987868 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -597.219494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536724 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.002 local terms energy: -164.507309 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -551.272691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.272691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959736 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -151.011 Base-Backbone interact. energy: -1.558 local terms energy: -149.175504 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -573.830948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023903 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.005 local terms energy: -147.542804 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -511.069009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.737766 (E_RNA) where: Base-Base interactions energy: -370.605 where: short stacking energy: -134.352 Base-Backbone interact. energy: 2.230 local terms energy: -144.362970 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -502.265377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.518383 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -134.456 Base-Backbone interact. energy: 4.156 local terms energy: -141.582399 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -502.892531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.667064 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.409 local terms energy: -130.641508 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -36.249 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -481.907592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745537 (E_RNA) where: Base-Base interactions energy: -347.251 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.078 local terms energy: -140.885940 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -380.661347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.686464 (E_RNA) where: Base-Base interactions energy: -288.632 where: short stacking energy: -102.790 Base-Backbone interact. energy: 2.513 local terms energy: -102.567914 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -594.938138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.938138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048321 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.242 local terms energy: -162.673766 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -589.391414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530107 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.000 local terms energy: -158.947543 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -50.239 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -576.782764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931505 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.005 local terms energy: -156.269634 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -543.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.933480 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.794 local terms energy: -147.141582 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -563.967025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380104 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.001 local terms energy: -155.062987 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.651 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -513.280615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.551827 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.486 local terms energy: -144.389431 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -503.294327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.709718 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -133.361 Base-Backbone interact. energy: 1.144 local terms energy: -144.966214 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -498.400963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.400963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.400973 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -144.049 Base-Backbone interact. energy: 0.476 local terms energy: -125.464571 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -514.380022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.380022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.974489 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -145.805 Base-Backbone interact. energy: 1.286 local terms energy: -135.132002 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -417.550712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.550712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.517585 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -121.147 Base-Backbone interact. energy: 2.396 local terms energy: -117.899853 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 10.967 (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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -600.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470878 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.041 local terms energy: -168.325590 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -586.486574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860245 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.043 local terms energy: -163.805005 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -577.664020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806623 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.008 local terms energy: -159.371552 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -535.761373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.761373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551298 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -149.457 Base-Backbone interact. energy: 2.389 local terms energy: -144.542807 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -41.132 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -559.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517492 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.010 local terms energy: -152.347554 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -46.608 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.444227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.841224 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -151.888 Base-Backbone interact. energy: 1.055 local terms energy: -118.357659 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -494.347019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383443 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.288 local terms energy: -138.322700 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -37.477 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -549.479540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096828 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.007 local terms energy: -141.956354 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -486.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.700193 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -135.171 Base-Backbone interact. energy: 1.650 local terms energy: -119.788336 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -399.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335286 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.627 local terms energy: -103.844425 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 12.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -597.662503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.813426 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.624862 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -587.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221779 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.001 local terms energy: -166.724128 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -576.363708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875742 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -148.553279 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -528.709320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454081 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -140.317 Base-Backbone interact. energy: 4.406 local terms energy: -145.781941 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.125087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606535 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.002 local terms energy: -152.269296 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.827 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -519.369543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.806694 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -143.879 Base-Backbone interact. energy: 3.097 local terms energy: -132.228154 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -41.653 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -542.030924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586198 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.001 local terms energy: -146.105439 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.169 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -477.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424684 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -128.277 Base-Backbone interact. energy: 1.464 local terms energy: -128.388103 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -485.015519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.941515 (E_RNA) where: Base-Base interactions energy: -364.023 where: short stacking energy: -129.394 Base-Backbone interact. energy: 1.405 local terms energy: -124.882029 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -384.881689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537821 (E_RNA) where: Base-Base interactions energy: -288.182 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.521 local terms energy: -106.834171 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -589.719121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994064 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.587 local terms energy: -158.243202 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.111486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409526 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.001 local terms energy: -166.487936 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.696 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.698487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761564 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.123 local terms energy: -159.748940 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.137 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -571.030330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370242 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.578 local terms energy: -151.767060 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -529.343300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949674 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -142.817 Base-Backbone interact. energy: -1.377 local terms energy: -145.148465 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -40.193 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.802457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058551 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.289 local terms energy: -149.423105 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -510.577302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.577302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.354875 (E_RNA) where: Base-Base interactions energy: -362.874 where: short stacking energy: -130.887 Base-Backbone interact. energy: 3.660 local terms energy: -153.140511 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.778 (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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -501.697107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.697107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392587 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.198 local terms energy: -129.854958 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -491.640150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.640150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.166338 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -126.557 Base-Backbone interact. energy: 0.816 local terms energy: -136.062187 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -394.152503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.560337 (E_RNA) where: Base-Base interactions energy: -303.395 where: short stacking energy: -113.823 Base-Backbone interact. energy: 0.862 local terms energy: -102.027032 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -599.513952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785277 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.003 local terms energy: -169.570130 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.723 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -592.856893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107408 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.000 local terms energy: -170.758086 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -586.671531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072299 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.011 local terms energy: -163.975708 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -570.773747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271408 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.080 local terms energy: -158.207311 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -560.888663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110963 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.004 local terms energy: -150.109114 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -524.892591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850656 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.287 local terms energy: -132.644200 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -511.710727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.710727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339594 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.186 local terms energy: -131.177365 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -521.290937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.290937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873957 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -140.269 Base-Backbone interact. energy: 1.327 local terms energy: -137.565826 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -37.294 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -483.900381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762303 (E_RNA) where: Base-Base interactions energy: -348.198 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.426 local terms energy: -136.138272 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -390.279408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.279408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.723268 (E_RNA) where: Base-Base interactions energy: -282.431 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.826 local terms energy: -120.466396 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 13.444 (S_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: 223 Temperature: 0.900000 Total energy: -597.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267097 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.158 local terms energy: -165.041261 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -592.369754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663405 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.174 local terms energy: -165.302238 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -578.239478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466262 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.002 local terms energy: -160.390470 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -571.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285400 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.305 local terms energy: -155.005766 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.351116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.351116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794813 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.003 local terms energy: -156.517262 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -524.837630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.837630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366666 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.196 local terms energy: -128.799470 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -40.466 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -500.277309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.277309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.969448 (E_RNA) where: Base-Base interactions energy: -363.410 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.011 local terms energy: -137.839488 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -499.820948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.820948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.972019 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -138.341 Base-Backbone interact. energy: 1.845 local terms energy: -128.804385 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -480.084165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.084165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087863 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.162 local terms energy: -124.794892 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -389.763614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587432 (E_RNA) where: Base-Base interactions energy: -290.891 where: short stacking energy: -117.590 Base-Backbone interact. energy: 1.615 local terms energy: -114.311347 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.076026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315928 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.004 local terms energy: -170.502984 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -593.451314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783905 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.003 local terms energy: -158.179432 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -588.489027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644901 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.000 local terms energy: -164.980464 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -576.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710636 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.001 local terms energy: -152.615641 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -48.994 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -571.916262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103269 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.420 local terms energy: -146.061262 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -528.686821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370719 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -144.560 Base-Backbone interact. energy: 3.376 local terms energy: -144.659070 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -42.524 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -506.847520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.847520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891941 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -130.969 Base-Backbone interact. energy: 0.207 local terms energy: -141.686808 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -492.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027457 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -134.461 Base-Backbone interact. energy: 2.461 local terms energy: -132.202935 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -480.824662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.824662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821779 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -129.491 Base-Backbone interact. energy: 0.475 local terms energy: -116.892047 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -38.180 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -394.069703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.069703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.227390 (E_RNA) where: Base-Base interactions energy: -292.833 where: short stacking energy: -110.703 Base-Backbone interact. energy: 2.031 local terms energy: -114.425222 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 11.158 (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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -597.653622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094759 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.165 local terms energy: -174.455725 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -51.650 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -587.577929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700849 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.335 local terms energy: -157.025140 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.125118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138692 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.002 local terms energy: -161.238497 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -565.685694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091580 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.294 local terms energy: -146.623705 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -571.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398706 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.001 local terms energy: -155.958689 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.399 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: 225 Temperature: 1.150000 Total energy: -509.954213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332882 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.656 local terms energy: -133.600820 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -496.380419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.695957 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.418 local terms energy: -119.110486 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -511.438817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.438817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043109 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -143.285 Base-Backbone interact. energy: 0.608 local terms energy: -138.633576 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -35.642 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -479.689263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.689263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049539 (E_RNA) where: Base-Base interactions energy: -354.102 where: short stacking energy: -119.043 Base-Backbone interact. energy: 0.312 local terms energy: -129.258716 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -391.070407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.070407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291312 (E_RNA) where: Base-Base interactions energy: -280.259 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.308 local terms energy: -114.724634 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 4.221 (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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -592.909322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648640 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.000 local terms energy: -173.956199 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.576 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -588.139662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421935 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -163.232327 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -592.316025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432316 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.001 local terms energy: -162.915374 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.661 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -581.316778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551399 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.656189 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -566.867012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147496 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.000 local terms energy: -157.785565 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.472 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -507.117833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.117833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885965 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.433 local terms energy: -138.785725 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -503.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.545152 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.598 local terms energy: -129.773656 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.061 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: 226 Temperature: 1.250000 Total energy: -490.352570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503980 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.614 local terms energy: -135.324342 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -476.058180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.058180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.420119 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.342 local terms energy: -130.965421 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -374.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821415 (E_RNA) where: Base-Base interactions energy: -288.983 where: short stacking energy: -105.878 Base-Backbone interact. energy: 1.043 local terms energy: -104.881633 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 18.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -602.068136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186402 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.000 local terms energy: -164.919143 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753089 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -168.093398 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -50.992 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -583.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672866 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.002 local terms energy: -160.909824 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.674 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -574.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320069 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -149.718384 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -565.421069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099792 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.212 local terms energy: -158.313924 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.410 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -514.385768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933005 (E_RNA) where: Base-Base interactions energy: -377.351 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.692 local terms energy: -139.889075 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -510.999781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.748937 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.556 local terms energy: -133.548744 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -502.871215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.871215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.338850 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.262 local terms energy: -139.653100 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.453 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -493.121887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.121887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.950579 (E_RNA) where: Base-Base interactions energy: -366.433 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.427 local terms energy: -131.090734 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -394.813350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.539426 (E_RNA) where: Base-Base interactions energy: -289.638 where: short stacking energy: -116.675 Base-Backbone interact. energy: 0.476 local terms energy: -114.377597 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 8.726 (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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -601.791064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065880 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.239 local terms energy: -170.108554 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.036859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196401 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -168.157702 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -587.635992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038511 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.002 local terms energy: -157.070008 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.156 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -577.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813048 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.002 local terms energy: -151.435314 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -563.837426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962632 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.007 local terms energy: -150.472275 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -512.043319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387616 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -141.811 Base-Backbone interact. energy: -1.228 local terms energy: -135.725631 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -40.366 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -514.470668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.470668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.121208 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -140.688 Base-Backbone interact. energy: 1.628 local terms energy: -134.924255 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -40.979 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -500.626566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917371 (E_RNA) where: Base-Base interactions energy: -369.020 where: short stacking energy: -137.773 Base-Backbone interact. energy: 0.827 local terms energy: -134.723758 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -482.461524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.461524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821766 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.222 local terms energy: -124.021155 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -360.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.803968 (E_RNA) where: Base-Base interactions energy: -261.431 where: short stacking energy: -96.466 Base-Backbone interact. energy: 1.823 local terms energy: -108.196331 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -599.452308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852918 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.003 local terms energy: -166.041084 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.952068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164285 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.066459 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -51.037 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.101349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194923 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.001 local terms energy: -158.807144 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -585.874559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039047 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.001 local terms energy: -152.157047 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -574.369458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.369458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630508 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.000 local terms energy: -156.437868 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -532.726249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350003 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -148.674 Base-Backbone interact. energy: 1.747 local terms energy: -143.456445 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -508.455449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.149444 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -138.012 Base-Backbone interact. energy: 5.073 local terms energy: -134.161351 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -38.849 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -487.860243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143389 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.624 local terms energy: -129.211020 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 2.283 (S_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: 229 Temperature: 1.300000 Total energy: -488.351693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938471 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -132.496 Base-Backbone interact. energy: 5.320 local terms energy: -134.951851 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 4.587 (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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -364.718034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.718034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.554408 (E_RNA) where: Base-Base interactions energy: -261.219 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.271 local terms energy: -113.064365 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -599.917236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088944 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.001 local terms energy: -170.363624 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.137937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354062 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.044 local terms energy: -166.279747 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.424 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.477895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052338 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.242 local terms energy: -163.967149 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -578.960688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251775 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.003 local terms energy: -151.740717 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -562.850026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093356 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.002 local terms energy: -139.516193 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -531.639614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115824 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -147.986 Base-Backbone interact. energy: 1.116 local terms energy: -137.106736 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -40.737 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: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -515.673005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.252185 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.481 local terms energy: -128.190530 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -499.181507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407610 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.582 local terms energy: -133.891142 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -39.983 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -512.971414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.276106 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -140.356 Base-Backbone interact. energy: 1.297 local terms energy: -131.273657 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -385.921710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.206363 (E_RNA) where: Base-Base interactions energy: -297.520 where: short stacking energy: -104.031 Base-Backbone interact. energy: 4.992 local terms energy: -107.678199 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 14.285 (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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.467723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793248 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.156 local terms energy: -169.371613 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -592.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663225 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.002 local terms energy: -159.459182 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -51.746 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -585.867205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.153130 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.290 local terms energy: -152.324643 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -575.028758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290509 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -147.637384 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.262 (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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.174524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473441 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.212 local terms energy: -157.352743 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -525.749195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.749195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196329 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -137.622 Base-Backbone interact. energy: -1.359 local terms energy: -144.788030 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 4.447 (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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -517.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020742 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.981 local terms energy: -129.208442 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -522.214198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932727 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.386 local terms energy: -144.270662 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -473.061424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.709696 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.338 local terms energy: -120.649276 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -36.656 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -361.230177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.230177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.537116 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -104.119 Base-Backbone interact. energy: 0.675 local terms energy: -111.762878 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 15.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -604.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300297 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.001 local terms energy: -165.195708 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -589.720731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944919 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.004 local terms energy: -159.576501 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -592.063432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206660 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.042 local terms energy: -162.295026 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -572.319427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575483 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.002 local terms energy: -152.602716 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -514.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260961 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -141.737 Base-Backbone interact. energy: 0.208 local terms energy: -139.697866 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -569.977431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551738 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.320575 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -502.732276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265799 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -139.934 Base-Backbone interact. energy: -1.018 local terms energy: -134.501162 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -505.303628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.303628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.644101 (E_RNA) where: Base-Base interactions energy: -377.953 where: short stacking energy: -133.460 Base-Backbone interact. energy: 0.237 local terms energy: -128.913814 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -467.672455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426889 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -127.757 Base-Backbone interact. energy: -1.232 local terms energy: -118.074368 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.754 (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: 232 Temperature: 1.350000 Total energy: -377.058744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.058744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.377053 (E_RNA) where: Base-Base interactions energy: -278.074 where: short stacking energy: -113.309 Base-Backbone interact. energy: 1.756 local terms energy: -111.058905 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.857217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971787 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.011 local terms energy: -163.624717 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -601.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479498 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.004 local terms energy: -171.965803 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -52.044 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -584.233639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327684 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.001 local terms energy: -162.229968 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -573.164536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516344 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.002 local terms energy: -161.264202 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -520.900697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.264606 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -147.043 Base-Backbone interact. energy: 0.481 local terms energy: -134.793637 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -571.227019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489696 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.006 local terms energy: -146.141638 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -512.773221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.773221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.772264 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -148.157 Base-Backbone interact. energy: 1.003 local terms energy: -134.259568 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -508.206883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048981 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -133.824 Base-Backbone interact. energy: 1.473 local terms energy: -148.086759 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.639 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -471.977478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840017 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -129.243 Base-Backbone interact. energy: -1.788 local terms energy: -120.842984 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 1.863 (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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -364.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.143350 (E_RNA) where: Base-Base interactions energy: -282.735 where: short stacking energy: -86.429 Base-Backbone interact. energy: 3.764 local terms energy: -97.172473 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 11.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -597.178460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469532 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -166.647382 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -582.445274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.445274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844152 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.003 local terms energy: -162.080818 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -580.398586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133830 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.126 local terms energy: -163.637641 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.867 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -574.810979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145421 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.042 local terms energy: -146.366739 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -562.244468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542022 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.016 local terms energy: -142.812853 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -513.356897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.356897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.311330 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -138.506 Base-Backbone interact. energy: 0.738 local terms energy: -137.117022 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.104 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.331641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.331641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202896 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.646 local terms energy: -134.671349 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -495.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.339561 (E_RNA) where: Base-Base interactions energy: -370.941 where: short stacking energy: -135.075 Base-Backbone interact. energy: 2.707 local terms energy: -128.469227 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -486.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350916 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.495 local terms energy: -119.889537 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -366.414042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.241203 (E_RNA) where: Base-Base interactions energy: -263.128 where: short stacking energy: -110.473 Base-Backbone interact. energy: -1.164 local terms energy: -122.949121 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 20.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -596.024844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176557 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.815 local terms energy: -163.094603 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -583.094722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.737244 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.007 local terms energy: -165.898694 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.902 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -579.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841591 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.079 local terms energy: -161.835239 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -51.114 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -576.945460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529328 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.001 local terms energy: -161.140356 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -565.355703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503003 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.003 local terms energy: -149.195800 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -530.132893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.132893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381109 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -147.550 Base-Backbone interact. energy: 0.163 local terms energy: -135.246674 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -491.446679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.919330 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -131.454 Base-Backbone interact. energy: 0.411 local terms energy: -125.761857 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -34.268 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -496.674824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.499357 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -134.185 Base-Backbone interact. energy: 1.662 local terms energy: -133.249294 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -508.662485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.665584 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.154 local terms energy: -133.036249 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -356.819855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.819855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840011 (E_RNA) where: Base-Base interactions energy: -275.348 where: short stacking energy: -92.171 Base-Backbone interact. energy: 0.796 local terms energy: -99.287612 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 17.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -595.604133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702752 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.000 local terms energy: -165.819103 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -590.631037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800205 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -161.368507 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.072747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663519 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.000 local terms energy: -161.266201 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.635030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703673 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.048 local terms energy: -155.736119 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -51.159 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -566.191647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253369 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.735185 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -524.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.351137 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.901 local terms energy: -138.687627 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -494.521921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.521921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233208 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -140.404 Base-Backbone interact. energy: 1.706 local terms energy: -119.528543 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -491.248953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.248953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.692113 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -125.056 Base-Backbone interact. energy: 1.302 local terms energy: -121.835477 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -39.050 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: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -502.927010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286093 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -139.977 Base-Backbone interact. energy: 8.927 local terms energy: -128.617215 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.283 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -354.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414159 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -93.993 Base-Backbone interact. energy: 0.364 local terms energy: -108.343735 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 13.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -593.924056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061518 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.003 local terms energy: -163.134308 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -596.574295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654783 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.002 local terms energy: -155.555949 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -586.751308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084943 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.007 local terms energy: -166.185715 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -580.126892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.126892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620320 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.002 local terms energy: -157.111437 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.553 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -565.713300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214710 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.018 local terms energy: -151.180782 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.110 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -522.342681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.342681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730409 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -148.791 Base-Backbone interact. energy: 1.699 local terms energy: -131.329081 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -39.802 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -498.050447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.050447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528498 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.485 local terms energy: -116.711260 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -9.786 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -513.587820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.114498 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -143.723 Base-Backbone interact. energy: 0.956 local terms energy: -133.727898 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -490.488244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.087634 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.162 local terms energy: -128.239836 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 4.599 (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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -339.966885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.966885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.466090 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.169 local terms energy: -100.990815 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 12.499 (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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -600.146967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223613 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.002 local terms energy: -160.740114 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.741 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -587.064848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465725 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -164.298605 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.896 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -591.298083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407456 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.000 local terms energy: -166.762265 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -51.140 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -560.260356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618841 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.609 local terms energy: -151.607436 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.069 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: 238 Temperature: 1.100000 Total energy: -564.201512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826005 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.042 local terms energy: -150.810988 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -49.077 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -520.219941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.148443 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.074 local terms energy: -138.577602 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -520.921049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.607094 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -146.550 Base-Backbone interact. energy: 2.795 local terms energy: -138.910283 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -502.701124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.698020 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.583 local terms energy: -131.369447 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -36.930 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -493.206510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.206510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887623 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -136.940 Base-Backbone interact. energy: 7.014 local terms energy: -134.846324 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -38.037 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -354.104062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.104062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.650677 (E_RNA) where: Base-Base interactions energy: -271.037 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.363 local terms energy: -93.250637 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -590.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027805 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.240 local terms energy: -166.422561 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -585.417703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699105 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -158.105089 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.861 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -586.235697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384426 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.631 local terms energy: -163.516415 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -579.114978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347597 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.584 local terms energy: -163.040168 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -561.961376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264002 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -159.615 Base-Backbone interact. energy: 1.625 local terms energy: -146.506333 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -522.990732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.990732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231472 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -140.177 Base-Backbone interact. energy: 1.364 local terms energy: -143.454061 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -521.587181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.587181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532988 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -133.787 Base-Backbone interact. energy: 0.376 local terms energy: -145.874991 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -478.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.763940 (E_RNA) where: Base-Base interactions energy: -351.060 where: short stacking energy: -134.944 Base-Backbone interact. energy: 3.034 local terms energy: -132.966937 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -483.802090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.802090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.571657 (E_RNA) where: Base-Base interactions energy: -357.184 where: short stacking energy: -133.358 Base-Backbone interact. energy: -1.163 local terms energy: -126.225507 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -35.339 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -335.589384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.589384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.320341 (E_RNA) where: Base-Base interactions energy: -239.379 where: short stacking energy: -86.391 Base-Backbone interact. energy: 5.125 local terms energy: -111.484952 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -590.524578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746615 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.006 local terms energy: -160.275873 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -585.382405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701551 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.123 local terms energy: -163.623456 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -575.925897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332514 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.015 local terms energy: -158.355811 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -571.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278892 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.239 local terms energy: -142.157571 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -47.231 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -566.646413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813027 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.042 local terms energy: -151.431409 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -520.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.832581 (E_RNA) where: Base-Base interactions energy: -391.812 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.011 local terms energy: -131.373611 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -517.392491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456208 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -144.582 Base-Backbone interact. energy: -2.028 local terms energy: -140.394448 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -472.270037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.441884 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.695 local terms energy: -122.586405 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -476.927639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199951 (E_RNA) where: Base-Base interactions energy: -348.560 where: short stacking energy: -127.690 Base-Backbone interact. energy: -1.202 local terms energy: -129.438665 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -39.963 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -329.315663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.315663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.812186 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -95.955 Base-Backbone interact. energy: -1.829 local terms energy: -109.472890 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 16.497 (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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -587.094768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584872 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.004 local terms energy: -159.423503 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.306 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -582.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236859 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.290 local terms energy: -157.762817 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.406 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -576.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868374 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.001 local terms energy: -156.319576 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -579.511829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761544 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.157 local terms energy: -158.560922 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -52.260 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.084745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416768 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.002 local terms energy: -140.509011 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -526.950592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.384997 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -139.419 Base-Backbone interact. energy: 0.879 local terms energy: -136.769204 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -515.560087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.885318 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.072 local terms energy: -138.726918 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -482.699047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.428609 (E_RNA) where: Base-Base interactions energy: -353.487 where: short stacking energy: -131.629 Base-Backbone interact. energy: 0.889 local terms energy: -131.830103 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -470.469979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.469979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.969148 (E_RNA) where: Base-Base interactions energy: -343.031 where: short stacking energy: -129.387 Base-Backbone interact. energy: -0.404 local terms energy: -130.534581 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -316.661063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.372375 (E_RNA) where: Base-Base interactions energy: -229.789 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.233 local terms energy: -109.350153 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 22.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -592.535746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762582 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.310493 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.975 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -585.676393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187265 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.002 local terms energy: -168.313718 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.357 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: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -584.591170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985755 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.005 local terms energy: -163.587610 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -566.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317050 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.639 local terms energy: -148.129722 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.865 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -569.538631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726419 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.042 local terms energy: -148.672289 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -517.939690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332199 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -143.976 Base-Backbone interact. energy: 1.140 local terms energy: -136.819668 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 3.393 (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: 242 Temperature: 1.200000 Total energy: -519.874515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.388831 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.259 local terms energy: -143.522282 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -483.518469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.223809 (E_RNA) where: Base-Base interactions energy: -360.559 where: short stacking energy: -135.716 Base-Backbone interact. energy: 1.495 local terms energy: -128.160055 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 3.705 (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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -472.664592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.716405 (E_RNA) where: Base-Base interactions energy: -339.590 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.260 local terms energy: -134.866533 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -307.535068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.535068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.715759 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -91.014 Base-Backbone interact. energy: -1.891 local terms energy: -107.668799 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 18.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.939314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970155 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.000 local terms energy: -169.142031 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232848 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.001 local terms energy: -167.653416 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.020 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -583.538301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708787 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.786006 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.310 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -583.003888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462062 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.200 local terms energy: -159.156543 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.304 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: 243 Temperature: 1.100000 Total energy: -563.106530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257013 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -150.774243 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.985 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.850185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.850185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239915 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.763 local terms energy: -134.816950 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -516.287438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.962457 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -142.515 Base-Backbone interact. energy: 1.875 local terms energy: -131.117114 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -37.540 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -482.869173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.869173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.521829 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.233 local terms energy: -128.350457 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -480.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.494636 (E_RNA) where: Base-Base interactions energy: -355.543 where: short stacking energy: -129.301 Base-Backbone interact. energy: 1.388 local terms energy: -127.339294 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -347.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.062447 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -94.151 Base-Backbone interact. energy: 0.962 local terms energy: -114.364359 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 16.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -606.106359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438319 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -178.452697 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.765 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: 244 Temperature: 0.950000 Total energy: -588.852015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126521 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -166.320 Base-Backbone interact. energy: 0.012 local terms energy: -164.632423 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -582.998187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095151 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.019 local terms energy: -156.477398 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.707 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: 244 Temperature: 1.050000 Total energy: -568.536489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995919 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.283 local terms energy: -149.737755 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -561.835167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018858 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.684 local terms energy: -154.876782 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.478 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: 244 Temperature: 1.150000 Total energy: -507.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659994 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.005 local terms energy: -135.615396 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -503.308887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.308887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.509496 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -141.729 Base-Backbone interact. energy: -1.205 local terms energy: -126.075083 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -522.012305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430207 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -146.454 Base-Backbone interact. energy: 0.213 local terms energy: -132.018598 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -483.454183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.329662 (E_RNA) where: Base-Base interactions energy: -355.960 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.405 local terms energy: -129.964742 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -395.823376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.823376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.104400 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -119.760 Base-Backbone interact. energy: -1.982 local terms energy: -83.475321 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -7.247 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 10.281 (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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -598.930564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070744 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.000 local terms energy: -171.884756 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -53.945 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -581.862871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274772 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.028968 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.722 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -584.599979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806296 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -163.241 Base-Backbone interact. energy: 1.335 local terms energy: -155.378488 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -567.435533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647378 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.003 local terms energy: -151.943715 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -566.274725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753160 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.005 local terms energy: -161.542417 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.180 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -498.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.489626 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -136.802 Base-Backbone interact. energy: -0.027 local terms energy: -122.786569 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -513.276906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.276906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.374081 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -139.772 Base-Backbone interact. energy: 3.452 local terms energy: -144.913359 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -496.646402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468005 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.849 local terms energy: -132.574210 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 1.822 (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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -495.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.207373 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -140.876 Base-Backbone interact. energy: -2.121 local terms energy: -131.155152 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 6.090 (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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -421.069972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.069972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.535336 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.560 local terms energy: -112.611210 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -595.890372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064697 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.000 local terms energy: -172.514385 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -589.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444709 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.001 local terms energy: -165.111372 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -51.233 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -589.050662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420665 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.156924 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -50.706 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -567.953045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.395004 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.162 local terms energy: -159.362696 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.238 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -513.493693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003141 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -142.787 Base-Backbone interact. energy: 3.237 local terms energy: -137.724138 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -561.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756539 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.006 local terms energy: -160.043253 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.473021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772368 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -138.066 Base-Backbone interact. energy: 1.467 local terms energy: -125.243992 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -35.310 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: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -492.934642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759742 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -135.839 Base-Backbone interact. energy: 0.760 local terms energy: -138.479708 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -36.852 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -444.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512116 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -124.904 Base-Backbone interact. energy: 0.017 local terms energy: -115.028923 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -485.364918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.364918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495887 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -131.014 Base-Backbone interact. energy: 4.616 local terms energy: -131.565799 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.776 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -595.469477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555585 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -166.507802 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -590.212922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288984 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.149266 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -579.889418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100863 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.240 local terms energy: -155.934707 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -52.205 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -569.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142049 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.000 local terms energy: -158.998828 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -534.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949257 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.165 local terms energy: -137.975091 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -518.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325342 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -149.696 Base-Backbone interact. energy: 1.958 local terms energy: -132.259975 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.550 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -556.024063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862518 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.018 local terms energy: -140.575896 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -514.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.246517 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -132.206 Base-Backbone interact. energy: 2.725 local terms energy: -135.584811 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -442.868694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.868694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645302 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -125.482 Base-Backbone interact. energy: 0.216 local terms energy: -122.148792 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 6.777 (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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -487.624935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.624935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703717 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -136.691 Base-Backbone interact. energy: 0.866 local terms energy: -130.416094 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -38.942 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.545563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.545563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798300 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.003 local terms energy: -168.092077 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -593.105494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272754 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.002 local terms energy: -167.161606 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -577.556509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913701 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.035 local terms energy: -157.493239 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -573.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501950 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.896810 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.615 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -526.102821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344717 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -137.415 Base-Backbone interact. energy: 0.405 local terms energy: -140.281074 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -39.452 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -526.641676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.851095 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -142.774 Base-Backbone interact. energy: 2.656 local terms energy: -144.933495 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -551.686225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097397 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.247 local terms energy: -146.173361 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -505.671237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.671237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.535840 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -131.644 Base-Backbone interact. energy: 0.426 local terms energy: -141.439313 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -508.831693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.831693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.516865 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.500 local terms energy: -138.671824 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -415.429041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.623219 (E_RNA) where: Base-Base interactions energy: -310.919 where: short stacking energy: -116.556 Base-Backbone interact. energy: 0.647 local terms energy: -120.350958 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 15.194 (S_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: 249 Temperature: 0.900000 Total energy: -607.728237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907088 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.238 local terms energy: -169.965741 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.459 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -586.016935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110114 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.025 local terms energy: -159.040584 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -585.200394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270345 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -154.978732 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.306 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -576.814901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916677 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.617 local terms energy: -151.103998 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.510 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -523.616626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.291701 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -142.815 Base-Backbone interact. energy: 2.002 local terms energy: -139.704785 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.936 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -558.145136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268942 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.000 local terms energy: -146.100630 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -529.841187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.841187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510026 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.019 local terms energy: -143.523274 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -520.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315933 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -139.342 Base-Backbone interact. energy: 1.209 local terms energy: -137.826095 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -493.514198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332681 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -129.053 Base-Backbone interact. energy: 1.627 local terms energy: -130.513454 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -431.641623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.641623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.514360 (E_RNA) where: Base-Base interactions energy: -321.727 where: short stacking energy: -124.214 Base-Backbone interact. energy: -1.208 local terms energy: -118.579403 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -592.377841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537531 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.062132 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.237489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430392 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.002 local terms energy: -160.707815 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.717 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -585.569180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930430 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.523 local terms energy: -159.060725 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -573.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676553 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.417977 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -572.484038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590094 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.845699 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -515.928218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198638 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -139.937 Base-Backbone interact. energy: -1.160 local terms energy: -140.646135 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.709417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552013 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -148.696 Base-Backbone interact. energy: 2.620 local terms energy: -138.620547 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -43.394 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -508.484555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685403 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.109 local terms energy: -127.129888 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -489.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107930 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.226 local terms energy: -123.675625 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -35.403 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -436.387307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.387307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274715 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.268 local terms energy: -133.126820 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 11.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -591.197856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389481 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.001 local terms energy: -166.223178 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -588.335972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772009 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -162.142367 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -584.359095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548903 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -154.486400 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.622 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: 251 Temperature: 1.050000 Total energy: -576.028510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327234 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -153.814146 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.914 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -576.791201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874971 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.575 local terms energy: -155.590680 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.729 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -529.747484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.038245 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -150.614 Base-Backbone interact. energy: 1.321 local terms energy: -136.471675 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -510.171154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.550784 (E_RNA) where: Base-Base interactions energy: -370.922 where: short stacking energy: -142.150 Base-Backbone interact. energy: -1.545 local terms energy: -141.084206 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.753 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -531.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280135 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.005 local terms energy: -135.583749 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -470.058651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.058651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.670885 (E_RNA) where: Base-Base interactions energy: -344.686 where: short stacking energy: -126.197 Base-Backbone interact. energy: -1.138 local terms energy: -127.847654 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -420.064886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095804 (E_RNA) where: Base-Base interactions energy: -315.288 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.567 local terms energy: -119.092071 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 14.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -595.602211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890990 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.003 local terms energy: -168.696398 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -587.720150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102648 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.002 local terms energy: -166.703543 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -51.682 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.634757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113619 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.413 local terms energy: -152.888301 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -50.345 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364132 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.418956 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.022 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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -539.926687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167620 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -147.523 Base-Backbone interact. energy: 2.622 local terms energy: -146.016508 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -573.492795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074395 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.000 local terms energy: -156.931927 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -51.102 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: 252 Temperature: 1.200000 Total energy: -558.902451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838835 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.004 local terms energy: -138.673129 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -46.988 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -513.471245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.471245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734403 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -133.467 Base-Backbone interact. energy: 2.858 local terms energy: -143.295063 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.063 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -435.899152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.899152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.475895 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.368 local terms energy: -119.286310 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -496.453425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.453425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.838084 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -135.889 Base-Backbone interact. energy: 0.960 local terms energy: -139.879935 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.621 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.897922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203143 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.004 local terms energy: -163.785255 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -580.193493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318748 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.001 local terms energy: -162.445416 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.507 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: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -581.322646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649915 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.006 local terms energy: -157.266554 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.035 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.841869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209256 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.401 local terms energy: -160.757470 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.732 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -524.194605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.075556 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -142.274 Base-Backbone interact. energy: 1.128 local terms energy: -143.362498 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -38.862 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: 253 Temperature: 1.150000 Total energy: -569.256419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678008 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.414 local terms energy: -144.652480 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.516 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -556.431124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027171 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.013 local terms energy: -147.773160 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -494.254929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120980 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -136.155 Base-Backbone interact. energy: 3.990 local terms energy: -130.812862 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -38.551 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -437.652228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.652228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.565661 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -124.554 Base-Backbone interact. energy: 0.598 local terms energy: -118.105030 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 8.913 (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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -481.918748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.918748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.955833 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -130.363 Base-Backbone interact. energy: -1.153 local terms energy: -129.917299 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -34.264 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -598.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740705 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.000 local terms energy: -169.940221 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -49.753 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -589.605462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.605462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936423 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.000 local terms energy: -165.110235 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -587.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011074 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.001 local terms energy: -166.475581 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -576.171212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294893 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.000 local terms energy: -160.286653 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -564.386584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577287 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.299 local terms energy: -149.080951 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -527.289853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580744 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -146.602 Base-Backbone interact. energy: 0.627 local terms energy: -133.055677 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -553.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387244 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.028 local terms energy: -146.173979 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -493.921209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.921209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.448634 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -135.326 Base-Backbone interact. energy: 1.071 local terms energy: -133.477599 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -472.507152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.507152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.414808 (E_RNA) where: Base-Base interactions energy: -353.324 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.324 local terms energy: -120.767227 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 1.908 (S_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: 254 Temperature: 1.350000 Total energy: -421.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.291320 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -123.000 Base-Backbone interact. energy: 1.204 local terms energy: -113.684492 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 7.602 (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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.080663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.080663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245350 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.001 local terms energy: -165.809199 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -595.020773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129235 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.157 local terms energy: -168.419012 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -52.772 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: 255 Temperature: 1.000000 Total energy: -578.594160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816414 (E_RNA) where: Base-Base interactions energy: -420.304 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.000 local terms energy: -158.511950 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.127 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.941713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072972 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.240 local terms energy: -145.738849 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.994 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -573.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.374471 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.000 local terms energy: -153.991568 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -568.383786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.383786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513435 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.576 local terms energy: -140.779649 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.130 (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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -521.872956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.044044 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.885 local terms energy: -132.656727 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.905 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -500.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.271991 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -128.320 Base-Backbone interact. energy: 0.553 local terms energy: -121.644801 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -36.111 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -471.188669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.371390 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.172 local terms energy: -127.285806 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -36.608 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -423.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.210498 (E_RNA) where: Base-Base interactions energy: -301.615 where: short stacking energy: -119.302 Base-Backbone interact. energy: -1.088 local terms energy: -128.728106 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -597.869411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132045 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -165.553 Base-Backbone interact. energy: 0.859 local terms energy: -165.416688 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -47.896 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.297027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436569 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.001 local terms energy: -160.466429 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.814 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -578.549787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632083 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.005 local terms energy: -160.029738 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -579.756923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874900 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.856809 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -567.197119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.773781 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.042 local terms energy: -158.948817 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.118 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -566.074078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983250 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.123 local terms energy: -160.972332 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -501.289833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.359725 (E_RNA) where: Base-Base interactions energy: -367.243 where: short stacking energy: -144.023 Base-Backbone interact. energy: 5.713 local terms energy: -142.829664 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -496.039050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.378872 (E_RNA) where: Base-Base interactions energy: -367.530 where: short stacking energy: -132.683 Base-Backbone interact. energy: 0.955 local terms energy: -129.803830 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -493.633602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.633602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511474 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.833 local terms energy: -143.034371 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -436.656288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.656288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.086182 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.621 local terms energy: -110.373459 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -601.132670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316339 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.001 local terms energy: -160.464863 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -583.344860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776308 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.008 local terms energy: -160.678447 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -578.335325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876082 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.140 local terms energy: -158.116034 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023117 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.005 local terms energy: -156.216986 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.542 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -566.700030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.928733 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.003 local terms energy: -146.708199 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -571.833403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790255 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -156.669485 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -47.346 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -515.920811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.920811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.877472 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -143.898 Base-Backbone interact. energy: 0.194 local terms energy: -141.806149 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -502.602795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.419376 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.624 local terms energy: -128.097712 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -482.504951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986857 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.654 local terms energy: -120.711178 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -396.139714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.139714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.874683 (E_RNA) where: Base-Base interactions energy: -297.678 where: short stacking energy: -112.823 Base-Backbone interact. energy: 1.594 local terms energy: -111.790549 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 11.735 (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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.649424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701290 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.002 local terms energy: -156.896305 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.775 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -591.976071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159263 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.041 local terms energy: -161.922962 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -580.175060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.760882 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.000 local terms energy: -155.283197 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.738 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: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -581.636586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909220 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.002 local terms energy: -151.671697 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -48.633 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -563.113964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300331 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.000 local terms energy: -146.176300 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -560.428147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056936 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.134 local terms energy: -167.311414 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.055 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -521.803216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.803216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125238 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -140.801 Base-Backbone interact. energy: 0.541 local terms energy: -142.940052 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -504.137176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.137176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.149302 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -143.656 Base-Backbone interact. energy: 0.496 local terms energy: -130.328908 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -490.195011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730289 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -135.868 Base-Backbone interact. energy: -1.739 local terms energy: -121.841447 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.027 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -409.517098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656070 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.932 local terms energy: -124.924940 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 17.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -587.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014361 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.212 local terms energy: -160.126314 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -587.000372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189858 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.516 local terms energy: -164.036779 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.564 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -581.843307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183107 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.010 local terms energy: -160.541533 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -581.720140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086822 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -154.633774 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -570.142679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559839 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.242 local terms energy: -162.020494 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.680124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.808316 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.001 local terms energy: -151.857002 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -521.045600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513465 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -140.102 Base-Backbone interact. energy: 3.368 local terms energy: -141.701979 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -521.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248261 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.265 local terms energy: -147.567307 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -492.882355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.882355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576411 (E_RNA) where: Base-Base interactions energy: -353.476 where: short stacking energy: -125.902 Base-Backbone interact. energy: -1.949 local terms energy: -141.151705 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -417.094501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.094501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.555466 (E_RNA) where: Base-Base interactions energy: -307.227 where: short stacking energy: -117.250 Base-Backbone interact. energy: 1.461 local terms energy: -118.790045 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -593.790705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976812 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -170.065792 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.561 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -589.429592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838818 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.084 local terms energy: -161.289863 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -581.442180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909721 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.001 local terms energy: -154.923289 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.499 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.517536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616649 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -159.516332 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.706 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.322249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470491 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.344962 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -566.539847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755046 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.002 local terms energy: -152.033008 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.526 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -525.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903897 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.055 local terms energy: -135.286624 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -43.015 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -500.913407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944233 (E_RNA) where: Base-Base interactions energy: -360.845 where: short stacking energy: -131.023 Base-Backbone interact. energy: -1.448 local terms energy: -140.651280 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -485.205545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.594053 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.070 local terms energy: -123.809507 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -406.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.642632 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.337 local terms energy: -116.188726 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -599.718410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833402 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.001 local terms energy: -157.431507 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.123 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -591.034253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486366 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.005 local terms energy: -165.455809 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.385 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -581.353683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424188 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.041 local terms energy: -150.793787 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.151 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.564811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805005 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -157.648845 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -52.473 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -578.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902760 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.001 local terms energy: -163.393642 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -573.012936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259398 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.045 local terms energy: -146.756574 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -517.987770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585617 (E_RNA) where: Base-Base interactions energy: -377.399 where: short stacking energy: -136.183 Base-Backbone interact. energy: 1.778 local terms energy: -142.964398 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -510.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.272103 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.671 local terms energy: -136.030837 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -39.486 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -475.745934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.745934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003712 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -130.473 Base-Backbone interact. energy: 0.875 local terms energy: -120.696052 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -402.750790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.750790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.850890 (E_RNA) where: Base-Base interactions energy: -289.769 where: short stacking energy: -114.027 Base-Backbone interact. energy: -1.414 local terms energy: -123.668390 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 12.100 (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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -593.882687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988930 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.000 local terms energy: -167.150701 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.153 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -587.781132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974203 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.156 local terms energy: -160.472538 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -587.691005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978723 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.004 local terms energy: -152.725109 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.203 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: 262 Temperature: 1.050000 Total energy: -579.555807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761971 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.001 local terms energy: -154.795796 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.712 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: 262 Temperature: 1.100000 Total energy: -567.932533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172229 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.002 local terms energy: -159.672542 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -566.661042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974025 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.243 local terms energy: -153.453283 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.258 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: 262 Temperature: 1.200000 Total energy: -528.624928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951689 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -147.139 Base-Backbone interact. energy: 0.848 local terms energy: -137.143301 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -509.298466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.421500 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.064 local terms energy: -129.927338 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -493.806625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292496 (E_RNA) where: Base-Base interactions energy: -366.763 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.446 local terms energy: -129.322803 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -392.418464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.663522 (E_RNA) where: Base-Base interactions energy: -288.740 where: short stacking energy: -107.842 Base-Backbone interact. energy: -1.387 local terms energy: -121.536277 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 19.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -593.626574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986212 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.002 local terms energy: -163.702523 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.468 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -586.611604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222392 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.042 local terms energy: -169.645393 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -582.238613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517764 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.004 local terms energy: -160.609693 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -572.734726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305106 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.004 local terms energy: -150.773581 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.430902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565178 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.001 local terms energy: -149.696158 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.422 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -574.031090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230545 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.002 local terms energy: -152.151999 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -501.380036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.380036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.085220 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -143.827 Base-Backbone interact. energy: 2.831 local terms energy: -123.559795 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -506.288609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.288609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.572683 (E_RNA) where: Base-Base interactions energy: -364.653 where: short stacking energy: -137.818 Base-Backbone interact. energy: 0.722 local terms energy: -142.642023 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -39.516 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -499.535489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.535489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249009 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -136.303 Base-Backbone interact. energy: 2.134 local terms energy: -128.934916 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -397.859484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.859484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.902541 (E_RNA) where: Base-Base interactions energy: -297.027 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.769 local terms energy: -110.106717 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.115823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538980 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.290 local terms energy: -169.496936 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -583.065235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352621 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.178 local terms energy: -153.388231 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -579.645256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710350 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -155.360007 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -579.853065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.191049 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.006 local terms energy: -155.797099 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -568.644871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.362921 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.009 local terms energy: -153.526729 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.026 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -564.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531002 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.000 local terms energy: -157.145318 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -513.618254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.618254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115678 (E_RNA) where: Base-Base interactions energy: -386.264 where: short stacking energy: -144.810 Base-Backbone interact. energy: 0.215 local terms energy: -128.066367 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -501.791323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.791323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.986059 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -136.351 Base-Backbone interact. energy: 2.672 local terms energy: -125.047929 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -408.456394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.456394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.341513 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -114.823 Base-Backbone interact. energy: -1.190 local terms energy: -105.313633 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 9.885 (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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -489.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.108986 (E_RNA) where: Base-Base interactions energy: -358.890 where: short stacking energy: -135.768 Base-Backbone interact. energy: -1.809 local terms energy: -135.410384 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.445675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620337 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.002 local terms energy: -164.102030 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.422 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -585.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415815 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.004 local terms energy: -162.614285 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -581.500035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789273 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -160.287564 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -568.642761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858239 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.031 local terms energy: -155.659449 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -51.226 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: 265 Temperature: 1.100000 Total energy: -568.921034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305396 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.002 local terms energy: -154.286183 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -556.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768866 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.020 local terms energy: -155.105948 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -518.115789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019791 (E_RNA) where: Base-Base interactions energy: -381.319 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.017 local terms energy: -137.683652 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -497.231397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956781 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -139.259 Base-Backbone interact. energy: 7.800 local terms energy: -127.522792 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -418.096054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.096054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.220048 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.631 local terms energy: -122.453861 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -478.964095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.733000 (E_RNA) where: Base-Base interactions energy: -359.035 where: short stacking energy: -132.861 Base-Backbone interact. energy: 3.092 local terms energy: -125.789920 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.569971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.569971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680063 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.199 local terms energy: -163.225288 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -587.656341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860642 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.002 local terms energy: -153.660580 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.376 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -580.359828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472874 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.000 local terms energy: -163.535506 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -574.025411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217298 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.123 local terms energy: -148.277393 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -570.291231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644660 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.147607 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -48.373 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: 266 Temperature: 1.150000 Total energy: -558.242693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.242693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772485 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.002 local terms energy: -145.299541 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -46.790 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -514.222274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.180346 (E_RNA) where: Base-Base interactions energy: -368.185 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.247 local terms energy: -146.748716 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -490.744939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.744939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.364520 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -132.956 Base-Backbone interact. energy: 5.310 local terms energy: -126.854967 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -476.480386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.480386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655474 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.723 local terms energy: -126.699125 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -393.051943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.051943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.016488 (E_RNA) where: Base-Base interactions energy: -285.289 where: short stacking energy: -108.369 Base-Backbone interact. energy: 0.205 local terms energy: -117.933107 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -594.465130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658987 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.018 local terms energy: -161.858730 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -585.272864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437775 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -162.128809 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.226618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652829 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.001 local terms energy: -154.270424 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -595.706467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873060 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.004 local terms energy: -156.761846 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -52.948 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -574.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826134 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.007 local terms energy: -148.596363 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -548.428851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.654877 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.176 local terms energy: -151.350988 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.925 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -512.621545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.522601 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -143.700 Base-Backbone interact. energy: 3.333 local terms energy: -133.277333 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -503.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659635 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -143.932 Base-Backbone interact. energy: 1.430 local terms energy: -126.232309 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -484.551957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.551957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542709 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.985 local terms energy: -126.764389 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -376.894605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.894605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.324252 (E_RNA) where: Base-Base interactions energy: -282.060 where: short stacking energy: -105.607 Base-Backbone interact. energy: -0.993 local terms energy: -109.270335 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 15.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -600.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264075 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -164.866634 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -591.939336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232380 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -153.988869 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.326 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.119312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232048 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.001 local terms energy: -153.666899 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -579.990894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151144 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.043 local terms energy: -164.624731 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -579.935488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.378135 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.022 local terms energy: -155.864451 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -553.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654322 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.004 local terms energy: -148.930542 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -516.417199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916387 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -136.116 Base-Backbone interact. energy: 6.888 local terms energy: -146.236612 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -499.554153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.554153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.775529 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.062 local terms energy: -136.474644 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -38.367 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -476.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.559339 (E_RNA) where: Base-Base interactions energy: -347.330 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.167 local terms energy: -134.062343 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 5.214 (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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -385.993645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.993645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.215029 (E_RNA) where: Base-Base interactions energy: -284.346 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.702 local terms energy: -111.166511 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -591.796221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037830 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.802671 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -589.612277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695219 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.251 local terms energy: -161.859303 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.475 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: 269 Temperature: 1.000000 Total energy: -583.313191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706485 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.576 local terms energy: -158.173593 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -577.035069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259661 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.001 local terms energy: -151.620693 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -568.507840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803388 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.697133 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -539.616384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.616384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130592 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.001 local terms energy: -134.233557 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.654 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -526.077659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596090 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -146.308 Base-Backbone interact. energy: 2.670 local terms energy: -139.966045 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -518.256509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.808462 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -140.646 Base-Backbone interact. energy: 1.282 local terms energy: -131.047585 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -484.665687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.662509 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -137.381 Base-Backbone interact. energy: -1.166 local terms energy: -118.888319 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -414.690498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.690498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918993 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -116.305 Base-Backbone interact. energy: -2.305 local terms energy: -127.291322 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -591.951333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222405 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.637915 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.430 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -593.305846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445928 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.079 local terms energy: -162.903488 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -581.166068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368237 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.878846 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -578.667298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980857 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.690197 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.702 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: 270 Temperature: 1.100000 Total energy: -575.681164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666239 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.002 local terms energy: -155.317476 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.985 (S_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: -561.565356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917370 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.001 local terms energy: -157.444171 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.521 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -515.714798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.904991 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -142.875 Base-Backbone interact. energy: 1.782 local terms energy: -136.841397 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -39.549 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -514.075453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.075453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231958 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -130.883 Base-Backbone interact. energy: 0.916 local terms energy: -148.561378 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.282880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.282880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605723 (E_RNA) where: Base-Base interactions energy: -356.750 where: short stacking energy: -121.093 Base-Backbone interact. energy: 1.406 local terms energy: -132.261879 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -435.288639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.288639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.314902 (E_RNA) where: Base-Base interactions energy: -342.276 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.156 local terms energy: -101.882254 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -585.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053276 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.300 local terms energy: -158.819973 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -586.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253273 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.042 local terms energy: -161.719526 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.008 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -587.610004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885010 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.002 local terms energy: -153.821336 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -574.905716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183436 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.001 local terms energy: -153.537524 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.510 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -567.648211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057972 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.131 local terms energy: -153.880087 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.571 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -559.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965285 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.001 local terms energy: -146.992734 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.590 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -521.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778292 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.082 local terms energy: -144.329487 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -499.148676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563332 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.840 local terms energy: -137.640246 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -523.688449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923208 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.386 local terms energy: -136.403592 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -494.516467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.417593 (E_RNA) where: Base-Base interactions energy: -366.173 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.004 local terms energy: -129.240764 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.628 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.814269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082137 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -164.044867 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -583.801859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495903 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.126 local terms energy: -158.472216 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -583.740452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944878 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.048 local terms energy: -160.781421 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -573.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105986 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.169 local terms energy: -151.732145 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -574.591597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961562 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.003 local terms energy: -155.271455 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.901084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271627 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -159.142511 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -521.327150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542704 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -140.601 Base-Backbone interact. energy: 0.255 local terms energy: -130.950267 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -503.468381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.759172 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -125.678 Base-Backbone interact. energy: 0.587 local terms energy: -136.914656 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -39.335 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -501.389689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.389689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404717 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -130.520 Base-Backbone interact. energy: 0.884 local terms energy: -133.138712 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -505.269924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.269924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.170302 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -147.153 Base-Backbone interact. energy: 0.102 local terms energy: -118.108656 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -45.149 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -600.258696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460422 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.002 local terms energy: -168.477510 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.712 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -590.928681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256498 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.471984 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -573.478957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584283 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.002 local terms energy: -146.915944 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.288 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -570.399743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616141 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.042 local terms energy: -151.250435 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.485 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -572.956393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029382 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.340419 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -563.998004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.998004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894480 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.001 local terms energy: -147.425242 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -528.615319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996292 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.031 local terms energy: -131.576381 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -490.650189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.517729 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -130.935 Base-Backbone interact. energy: 1.266 local terms energy: -132.210211 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -484.976322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.976322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.445096 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -143.196 Base-Backbone interact. energy: 0.134 local terms energy: -116.351765 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -490.909291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.909291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.115837 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.337 local terms energy: -136.866983 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -598.838645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050048 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.012 local terms energy: -167.483382 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.160 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -591.535431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749920 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.001 local terms energy: -172.063830 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.852 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -584.314374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548447 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.041 local terms energy: -158.871575 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -573.486781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881575 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.000 local terms energy: -159.320140 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -576.404602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610609 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.588 local terms energy: -165.332143 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -569.570213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102992 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.000 local terms energy: -152.155064 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.189 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: 274 Temperature: 1.200000 Total energy: -516.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.808365 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -130.924 Base-Backbone interact. energy: -1.594 local terms energy: -143.871861 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -521.137045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419927 (E_RNA) where: Base-Base interactions energy: -390.294 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.123 local terms energy: -131.002432 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -40.567 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -496.957417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.957417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.298510 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.016 local terms energy: -119.184916 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -40.306 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -478.530859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.530859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.023327 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.873 local terms energy: -114.958585 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -598.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815546 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.486 local terms energy: -165.642371 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -52.293 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -589.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.453976 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.323320 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -52.787 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -576.078351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536699 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.002 local terms energy: -157.709581 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -576.507055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594584 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.239 local terms energy: -158.175901 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -573.295500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.295500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464948 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.124 local terms energy: -149.144131 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.134407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485092 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.001 local terms energy: -150.652086 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -527.207740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.207740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.284607 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.287 local terms energy: -150.541300 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -41.406 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -502.471061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.471061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930156 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.007 local terms energy: -135.642469 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -502.830018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.830018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146669 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -135.679 Base-Backbone interact. energy: 0.930 local terms energy: -122.886437 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -41.188 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -486.476241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.476241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857629 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -136.343 Base-Backbone interact. energy: 0.262 local terms energy: -122.937509 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -37.884 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: 276 Temperature: 0.900000 Total energy: -593.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531572 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -161.310 Base-Backbone interact. energy: 0.069 local terms energy: -162.777899 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -587.970807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.970807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138404 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.000 local terms energy: -164.688093 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -583.508150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617830 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.470501 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.601 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -571.625517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917167 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.001 local terms energy: -154.301937 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.810 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -567.435673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919632 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.489 local terms energy: -155.297669 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -553.703078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102662 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.071 local terms energy: -146.297414 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -524.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.981380 (E_RNA) where: Base-Base interactions energy: -391.234 where: short stacking energy: -149.123 Base-Backbone interact. energy: 6.850 local terms energy: -140.597462 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -40.644 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -520.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.201914 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.032 local terms energy: -130.633049 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -500.656121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.978250 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.325 local terms energy: -123.779210 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -464.346913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.346913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092390 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -122.975 Base-Backbone interact. energy: 1.370 local terms energy: -118.181535 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -38.002 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -595.454371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604577 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.001 local terms energy: -168.080591 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -591.878538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180099 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -168.099 Base-Backbone interact. energy: 0.620 local terms energy: -160.638846 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.578 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -586.663179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.996524 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.002 local terms energy: -153.910349 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -572.136373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308025 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.002 local terms energy: -157.731996 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -576.013829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137208 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.000 local terms energy: -161.736484 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.660 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -557.973392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447656 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.246 local terms energy: -144.132618 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -50.107 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -528.183007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771127 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -147.450 Base-Backbone interact. energy: 0.228 local terms energy: -134.939280 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -505.340565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.652227 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.349 local terms energy: -124.914193 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -503.218679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.218679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.921371 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.082 local terms energy: -137.067734 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -42.784 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -456.192443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.192443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736335 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.087 local terms energy: -120.138730 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.061329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.246050 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.042 local terms energy: -165.951628 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -590.440037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441799 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.240 local terms energy: -164.874013 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -577.857309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096541 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.004 local terms energy: -155.498645 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -575.223725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629566 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.080 local terms energy: -163.686255 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -568.959595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.280974 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.001 local terms energy: -158.620446 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -556.217505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561392 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.153616 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -45.630 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -528.749145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296881 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -140.513 Base-Backbone interact. energy: 0.517 local terms energy: -146.394593 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -495.813631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842178 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -135.800 Base-Backbone interact. energy: 1.370 local terms energy: -122.683962 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -501.265830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.265830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.427467 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -127.285 Base-Backbone interact. energy: 0.569 local terms energy: -134.073721 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -472.394507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.394507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.654942 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.403 local terms energy: -131.714998 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.898092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172811 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.582 local terms energy: -161.231723 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -595.609033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751521 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -169.809060 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -49.348 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -578.622811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.427414 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.170 local terms energy: -159.272637 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.387 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -576.769641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913566 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.171 local terms energy: -149.033971 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.760 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -564.384199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530999 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.018 local terms energy: -151.655804 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -564.466836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037836 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.039 local terms energy: -159.882925 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -524.174888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788296 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -141.258 Base-Backbone interact. energy: 0.337 local terms energy: -131.271197 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -42.110 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -496.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.548808 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.042 local terms energy: -120.997806 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -495.348325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783914 (E_RNA) where: Base-Base interactions energy: -369.935 where: short stacking energy: -137.322 Base-Backbone interact. energy: 1.297 local terms energy: -127.146671 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -40.521 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -447.862249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.862249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.149033 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -128.563 Base-Backbone interact. energy: 2.561 local terms energy: -115.754070 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 6.287 (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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -600.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774290 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.575 local terms energy: -165.311036 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -52.418 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.295457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466187 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.122 local terms energy: -164.760104 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.218380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275424 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.217 local terms energy: -162.488820 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -581.493738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626995 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -150.705945 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -575.002132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528706 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.042 local terms energy: -156.550942 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -559.284407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763366 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.013 local terms energy: -160.644094 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -512.700427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.700427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114633 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.192 local terms energy: -136.699366 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -41.941 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -500.308426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.758139 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.092 local terms energy: -129.711793 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -500.177551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.177551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.453128 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -144.853 Base-Backbone interact. energy: 0.160 local terms energy: -129.483628 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -467.597103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.597103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.137313 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.219 local terms energy: -125.328014 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.540 (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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -600.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653633 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.002 local terms energy: -167.070662 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.000 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -589.827232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109947 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -158.582103 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -585.962444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347596 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.004 local terms energy: -163.266852 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -582.563567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870583 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.011 local terms energy: -155.592935 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -574.612365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752436 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.211 local terms energy: -155.203073 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -522.874698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.874698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950958 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.187 local terms energy: -125.530242 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -558.276749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160245 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.208 local terms energy: -148.136684 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -508.627700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.141274 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.369 local terms energy: -125.304537 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -502.380597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.380597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.986307 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.215 local terms energy: -122.649875 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -37.669 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -476.893147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759764 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.516 local terms energy: -120.952565 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -32.449 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -596.674303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776523 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.001 local terms energy: -164.769091 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -587.454406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893751 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.577 local terms energy: -157.773663 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -585.695100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.695100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966860 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.003 local terms energy: -164.288866 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.491 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -579.395849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607401 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.006 local terms energy: -159.706139 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -574.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946651 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.002 local terms energy: -160.016782 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -517.932239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329263 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.001 local terms energy: -130.179652 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -554.856687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396269 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.003 local terms energy: -150.378038 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -500.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696130 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -140.082 Base-Backbone interact. energy: 0.607 local terms energy: -121.463494 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -39.149 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -482.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.743654 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.713 local terms energy: -128.524426 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -35.873 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -449.203068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596230 (E_RNA) where: Base-Base interactions energy: -337.567 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.319 local terms energy: -117.710820 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 6.393 (S_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: 283 Temperature: 0.900000 Total energy: -595.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156481 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.007 local terms energy: -167.882055 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -52.657 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -587.714519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.028089 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.001 local terms energy: -161.819996 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.033659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310244 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.283 local terms energy: -161.945762 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.175 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -584.805189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329299 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.374 local terms energy: -156.540427 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.297 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -570.769150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.769150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146421 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.003 local terms energy: -151.514740 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -565.990817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309913 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.156 local terms energy: -162.490846 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -509.175008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753399 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -146.135 Base-Backbone interact. energy: 0.055 local terms energy: -120.559159 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -497.860890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.860890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915735 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.159 local terms energy: -129.489025 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -496.064733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.064733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959452 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.064 local terms energy: -119.076832 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -453.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.972180 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -131.608 Base-Backbone interact. energy: 0.144 local terms energy: -108.045293 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833179 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.023 local terms energy: -168.553306 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -592.002893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113331 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.005 local terms energy: -161.936277 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.576 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -586.883084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032404 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.246 local terms energy: -168.605361 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -573.523176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326390 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.003 local terms energy: -151.913947 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.607 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -571.426095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972634 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.002 local terms energy: -146.804162 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -559.555208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709559 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -160.825 Base-Backbone interact. energy: 0.723 local terms energy: -149.608166 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -520.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893230 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -139.768 Base-Backbone interact. energy: 3.469 local terms energy: -142.114303 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -511.199901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406526 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -134.550 Base-Backbone interact. energy: 1.830 local terms energy: -136.580074 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -507.982161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.982161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.656468 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -133.372 Base-Backbone interact. energy: 0.285 local terms energy: -134.910386 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -465.273045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.800302 (E_RNA) where: Base-Base interactions energy: -340.038 where: short stacking energy: -114.851 Base-Backbone interact. energy: 1.303 local terms energy: -128.065583 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -599.069491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313003 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.001 local terms energy: -162.157294 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -51.150 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -590.125754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517524 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.587 local terms energy: -164.180044 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -585.284327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853512 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.043 local terms energy: -160.814643 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -47.595 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -572.255109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461431 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -155.885877 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -569.455421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036112 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.077 local terms energy: -152.481254 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -560.380120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.380120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685541 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.149 local terms energy: -149.490748 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.417 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -529.463076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311113 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -145.990 Base-Backbone interact. energy: 0.414 local terms energy: -138.578015 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -520.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.428482 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.072 local terms energy: -142.568059 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -484.303097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.132565 (E_RNA) where: Base-Base interactions energy: -357.721 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.031 local terms energy: -128.380061 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -483.891262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.891262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407609 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -132.290 Base-Backbone interact. energy: 4.895 local terms energy: -129.883359 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -597.293826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484006 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.046 local terms energy: -164.411075 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.529868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846021 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.077 local terms energy: -167.466143 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.623 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.048106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373244 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.595509 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.984696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215442 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.005 local terms energy: -161.162033 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -573.171311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726762 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.001 local terms energy: -157.548287 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -565.876995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.876995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030933 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.007 local terms energy: -147.727464 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -514.555471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.555471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.949820 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.434 local terms energy: -131.592139 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -531.945428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632298 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -143.363 Base-Backbone interact. energy: 1.317 local terms energy: -145.101498 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -41.859 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -487.335736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.335736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782454 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.843 local terms energy: -130.696800 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -478.491244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.491244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.118701 (E_RNA) where: Base-Base interactions energy: -342.696 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.185 local terms energy: -137.237477 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.066552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147583 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.165 local terms energy: -170.720099 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -588.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500356 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -166.264 Base-Backbone interact. energy: 1.090 local terms energy: -164.078695 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -580.786632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958019 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.000 local terms energy: -157.331411 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -586.024694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129375 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.042 local terms energy: -157.291722 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -570.236763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490053 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -151.344257 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -531.074384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.074384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607137 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -150.447 Base-Backbone interact. energy: 2.399 local terms energy: -130.227197 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -41.232 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -552.215917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401336 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.001 local terms energy: -143.337749 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -538.576822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103792 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -145.747 Base-Backbone interact. energy: 2.485 local terms energy: -143.774667 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -480.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.377678 (E_RNA) where: Base-Base interactions energy: -351.636 where: short stacking energy: -130.303 Base-Backbone interact. energy: 0.593 local terms energy: -134.334751 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 5.166 (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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -465.581960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.581960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.493102 (E_RNA) where: Base-Base interactions energy: -323.990 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.003 local terms energy: -146.500190 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -594.700424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.700424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941921 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -163.443 Base-Backbone interact. energy: 0.179 local terms energy: -167.537238 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.902 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -581.415552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860789 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.011 local terms energy: -154.233691 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405416 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.003 local terms energy: -158.846873 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -577.207834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491298 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.679587 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -539.402301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.402301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.857170 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.168 local terms energy: -144.551070 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -41.831 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -577.629544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553106 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.157 local terms energy: -162.087611 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -555.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675892 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.001 local terms energy: -153.304707 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -515.837581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286904 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.042 local terms energy: -132.286984 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -482.945368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461384 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.328 local terms energy: -131.577053 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -470.541103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.138590 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -131.432 Base-Backbone interact. energy: 0.240 local terms energy: -139.185788 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 6.597 (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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -594.751956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162129 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -166.707026 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.329 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -592.385478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.385478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555776 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.003 local terms energy: -161.921902 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548800 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.413410 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -572.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508828 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.162 local terms energy: -153.704961 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -537.147961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.835021 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.620 local terms energy: -150.768844 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -42.588 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823156 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.001 local terms energy: -150.226544 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -558.905090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456774 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.011 local terms energy: -151.304135 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -512.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662186 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -143.926 Base-Backbone interact. energy: 0.564 local terms energy: -135.815440 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -484.439612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.439612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305557 (E_RNA) where: Base-Base interactions energy: -355.113 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.322 local terms energy: -131.869954 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -482.660019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.660019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043229 (E_RNA) where: Base-Base interactions energy: -352.199 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.318 local terms energy: -134.050285 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.049233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.468255 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.007 local terms energy: -168.925655 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.486282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741454 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.405455 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -52.057 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -581.268230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611638 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.000 local terms energy: -154.005050 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -583.766016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222756 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.001 local terms energy: -157.750684 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -565.082957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243956 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.001 local terms energy: -154.079783 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -534.162166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572910 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -150.639 Base-Backbone interact. energy: 0.410 local terms energy: -143.385472 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -545.458896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.458896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677357 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.079 local terms energy: -146.784258 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -514.532377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598806 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -139.006 Base-Backbone interact. energy: 0.033 local terms energy: -145.467626 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -493.313661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.177499 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -135.352 Base-Backbone interact. energy: 2.439 local terms energy: -128.504641 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -476.982075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.982075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655979 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.637 local terms energy: -134.588382 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.974797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255167 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.008 local terms energy: -161.228013 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -591.754012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957850 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.002 local terms energy: -161.666245 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -579.352137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.352137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762886 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.156 local terms energy: -151.859070 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -579.989118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.148375 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -162.218 Base-Backbone interact. energy: 0.202 local terms energy: -156.049438 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -569.753839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343404 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.333 local terms energy: -158.906685 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.645 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -558.555621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853982 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.006 local terms energy: -144.865258 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.885 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -528.529243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.529243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.211091 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -148.936 Base-Backbone interact. energy: -1.012 local terms energy: -132.889508 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -43.932 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -520.412921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.399917 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -142.736 Base-Backbone interact. energy: 1.561 local terms energy: -138.733615 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -476.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650022 (E_RNA) where: Base-Base interactions energy: -348.935 where: short stacking energy: -136.642 Base-Backbone interact. energy: 0.069 local terms energy: -129.783578 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -491.193431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.292617 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.718 local terms energy: -136.402980 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -598.074173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473716 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.000 local terms energy: -161.263821 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.297637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567698 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -168.571658 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -584.204569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612601 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.002 local terms energy: -154.754979 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.720 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.131438 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.243 local terms energy: -152.992426 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -572.218850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699585 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.043 local terms energy: -152.229523 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.290 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -555.712842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.712842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295850 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.494 local terms energy: -149.782003 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -522.526699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.464559 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -137.553 Base-Backbone interact. energy: 2.355 local terms energy: -136.517910 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -535.883103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.883103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.184208 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -147.550 Base-Backbone interact. energy: 0.034 local terms energy: -139.568697 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -506.137389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.137389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.134897 (E_RNA) where: Base-Base interactions energy: -367.135 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.403 local terms energy: -141.597115 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -42.466 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: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -469.969859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.969859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.899790 (E_RNA) where: Base-Base interactions energy: -351.159 where: short stacking energy: -133.830 Base-Backbone interact. energy: 0.091 local terms energy: -120.832237 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -598.210681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418377 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.164 local terms energy: -166.487792 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -591.432280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760575 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -161.441571 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -579.934239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252443 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.917736 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.473774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697153 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.122 local terms energy: -166.823623 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -574.716473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.716473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968001 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.003 local terms energy: -155.039802 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -550.687074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155867 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -148.426 Base-Backbone interact. energy: -0.000 local terms energy: -154.262358 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -525.175926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.175926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654720 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -146.067 Base-Backbone interact. energy: 0.798 local terms energy: -143.715260 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -501.892915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.892915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.972654 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.968 local terms energy: -136.204049 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -504.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467378 (E_RNA) where: Base-Base interactions energy: -376.372 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.051 local terms energy: -129.044120 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.579 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -448.203156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.771219 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -120.029 Base-Backbone interact. energy: 2.744 local terms energy: -131.083611 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 4.568 (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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -599.925661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211607 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.041 local terms energy: -163.845876 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.834 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -595.865128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946360 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.004 local terms energy: -161.770441 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -581.177514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696747 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.286 local terms energy: -164.719752 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -582.574904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923809 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.812021 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -571.673007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894963 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.002 local terms energy: -149.234644 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -546.550743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817779 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.004 local terms energy: -127.242566 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -528.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656459 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -144.752 Base-Backbone interact. energy: 0.023 local terms energy: -141.709244 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -505.835534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.783955 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -136.497 Base-Backbone interact. energy: 0.155 local terms energy: -135.532772 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -478.914035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.914035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186690 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -133.322 Base-Backbone interact. energy: 0.905 local terms energy: -130.129731 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -503.252399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.252399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.563611 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.033 local terms energy: -127.730320 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -42.366 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -601.714410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739807 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.000 local terms energy: -168.751436 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.960197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363670 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.042 local terms energy: -161.278937 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.827 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -578.291415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.291415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562652 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.006 local terms energy: -151.963465 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.598 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -580.586026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179694 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.163 local terms energy: -156.414467 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.524 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -571.598066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733114 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.246 local terms energy: -152.119804 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -564.221688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.673620 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.002 local terms energy: -148.576451 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -527.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.236270 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.167 local terms energy: -141.621791 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -489.245038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756909 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -132.880 Base-Backbone interact. energy: 0.292 local terms energy: -133.622088 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.512 (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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -496.088460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.088460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.641684 (E_RNA) where: Base-Base interactions energy: -363.111 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.958 local terms energy: -132.572305 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -509.900628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.900628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673995 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.535 local terms energy: -134.534018 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.334035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560090 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.001 local terms energy: -161.417242 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -586.065658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500823 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.003 local terms energy: -161.406898 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -580.236546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356459 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.007 local terms energy: -159.131753 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -51.147 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.761558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818228 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.337264 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.684 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -572.379572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.398515 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.001 local terms energy: -154.261190 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -562.472312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639559 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.012 local terms energy: -146.845813 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -527.331758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.744800 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.282 local terms energy: -133.483062 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -487.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.878236 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.265 local terms energy: -131.532179 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -503.529892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244081 (E_RNA) where: Base-Base interactions energy: -385.254 where: short stacking energy: -142.463 Base-Backbone interact. energy: 5.655 local terms energy: -124.645041 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -482.459966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.459966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046037 (E_RNA) where: Base-Base interactions energy: -360.501 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.103 local terms energy: -128.441969 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -592.588178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062219 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.042 local terms energy: -160.482944 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.502 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -587.125883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206768 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.003 local terms energy: -155.711344 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -578.901940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169985 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.002 local terms energy: -160.175999 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.299 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -575.983560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675959 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -154.659653 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.214 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.778328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.778328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248234 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.010 local terms energy: -159.404331 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -526.815201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615268 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -142.936 Base-Backbone interact. energy: 0.649 local terms energy: -141.524582 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -41.150 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -551.417876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547958 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.005 local terms energy: -137.615738 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.016 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -510.540850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.540850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.998338 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.303 local terms energy: -131.603505 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -486.253404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.253404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164215 (E_RNA) where: Base-Base interactions energy: -352.785 where: short stacking energy: -133.046 Base-Backbone interact. energy: 3.821 local terms energy: -139.200068 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -493.749011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.749011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.501915 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.238 local terms energy: -127.695105 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -594.238329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421196 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.455 local terms energy: -165.182652 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -591.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705232 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.048 local terms energy: -165.742443 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.610 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -579.933417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372940 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.158 local terms energy: -154.480958 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -576.315190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662095 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.023 local terms energy: -160.284454 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.686 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -542.257325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.368596 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.119 local terms energy: -148.076798 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212984 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.010 local terms energy: -155.106924 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -549.964667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133335 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.009 local terms energy: -142.998136 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -533.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524633 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.139 local terms energy: -140.601469 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -480.434012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.958890 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.033 local terms energy: -114.153836 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.746 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -473.932996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.932996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.315799 (E_RNA) where: Base-Base interactions energy: -334.888 where: short stacking energy: -121.751 Base-Backbone interact. energy: 0.202 local terms energy: -141.630062 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.563689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771779 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.004 local terms energy: -164.275885 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.833 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.262657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659332 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.575 local terms energy: -165.723446 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.217 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -578.019170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485886 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.002 local terms energy: -159.799960 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.345 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -584.217134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564909 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.131552 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.723 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -541.157837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.728068 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.084 local terms energy: -147.011258 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -558.170562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.595183 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.337 local terms energy: -151.434458 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.416 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: 299 Temperature: 1.200000 Total energy: -553.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073289 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.796 local terms energy: -148.477753 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -511.521866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.040431 (E_RNA) where: Base-Base interactions energy: -379.525 where: short stacking energy: -133.314 Base-Backbone interact. energy: 0.391 local terms energy: -132.906924 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -40.612 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -509.462614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.462614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.374561 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.072 local terms energy: -118.477380 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -488.306563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.306563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917458 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -132.076 Base-Backbone interact. energy: -1.180 local terms energy: -114.299598 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -37.162 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -590.264909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503698 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.156 local terms energy: -163.438046 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -593.734825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036072 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.043 local terms energy: -165.850567 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -47.157 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -596.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316768 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.000 local terms energy: -170.903705 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -52.448 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: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -568.935176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129684 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.017 local terms energy: -151.032235 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -53.227 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -567.555022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860068 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.041 local terms energy: -156.446306 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -529.223395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886472 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.152 local terms energy: -142.540693 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -547.318329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451085 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.008 local terms energy: -134.985817 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -47.687 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -490.601465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.293638 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.511 local terms energy: -133.301112 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -36.441 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -484.205361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.205361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.060786 (E_RNA) where: Base-Base interactions energy: -348.479 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.731 local terms energy: -138.850757 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -485.826644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.826644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416309 (E_RNA) where: Base-Base interactions energy: -352.537 where: short stacking energy: -130.834 Base-Backbone interact. energy: 1.117 local terms energy: -135.996843 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -41.624 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -595.193668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446497 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.003 local terms energy: -166.918425 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -593.175485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634080 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -163.581 Base-Backbone interact. energy: 1.500 local terms energy: -165.455138 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -591.613333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837920 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -165.051 Base-Backbone interact. energy: 0.384 local terms energy: -166.943149 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -50.622 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -570.588335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793018 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -143.298641 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.580 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: 301 Temperature: 1.100000 Total energy: -570.804763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340547 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.004 local terms energy: -159.965688 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -552.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.947727 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.002 local terms energy: -145.368039 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -523.596293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.596293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143079 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -142.477 Base-Backbone interact. energy: 0.201 local terms energy: -140.410628 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -491.593569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952178 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -131.435 Base-Backbone interact. energy: -1.808 local terms energy: -128.437708 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -42.964 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: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -474.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.549790 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -128.840 Base-Backbone interact. energy: -0.631 local terms energy: -122.647221 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 2.263 (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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -492.480028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.480028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165043 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -134.636 Base-Backbone interact. energy: 0.961 local terms energy: -116.889705 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -598.797093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971656 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.010 local terms energy: -166.688002 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -592.125816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650860 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.789 local terms energy: -171.667393 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.357 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -583.586631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978489 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.001 local terms energy: -160.431300 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -573.825649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.159129 (E_RNA) where: Base-Base interactions energy: -419.952 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.205469 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -48.481 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -568.129990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259803 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.002 local terms energy: -146.814118 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -556.354910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718013 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.281 local terms energy: -146.420482 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -518.519396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015544 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.183 local terms energy: -131.749149 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -493.431211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.431211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.025435 (E_RNA) where: Base-Base interactions energy: -357.443 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.372 local terms energy: -137.210655 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -512.111713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.111713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.986017 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -142.224 Base-Backbone interact. energy: 2.458 local terms energy: -117.064015 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -7.448 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -467.369078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.369078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.493408 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -129.379 Base-Backbone interact. energy: 1.903 local terms energy: -120.639563 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -598.063957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238836 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.002 local terms energy: -163.501328 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -594.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860590 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.041 local terms energy: -163.921960 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -586.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445935 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -162.817 Base-Backbone interact. energy: 1.305 local terms energy: -158.844547 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -577.373602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244291 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.182 local terms energy: -163.864854 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -575.113643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.113643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474692 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.002 local terms energy: -148.585089 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -532.265195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.265195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068982 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.190 local terms energy: -149.155260 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -558.517868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808563 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.001 local terms energy: -156.141487 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -52.198 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: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -523.057164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553145 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.024 local terms energy: -131.544151 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.531362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.531362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.066712 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.629 local terms energy: -139.405802 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -464.751213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.751213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936574 (E_RNA) where: Base-Base interactions energy: -340.042 where: short stacking energy: -117.653 Base-Backbone interact. energy: -1.099 local terms energy: -124.795343 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.606266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831096 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -171.050752 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687462 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.290 local terms energy: -172.238296 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -576.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822207 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.141658 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -570.321026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321026 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.003 local terms energy: -150.711174 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -567.572900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859439 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.003 local terms energy: -153.795898 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -543.566624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414263 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.012 local terms energy: -141.077851 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -567.102220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416015 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.575 local terms energy: -158.998577 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -523.672505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200927 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.087 local terms energy: -133.349165 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -490.640699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.640699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.935900 (E_RNA) where: Base-Base interactions energy: -365.829 where: short stacking energy: -138.874 Base-Backbone interact. energy: 2.068 local terms energy: -130.174931 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -471.618799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.290030 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.437 local terms energy: -110.339850 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -597.340212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840223 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -159.586947 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -598.587537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740158 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.041 local terms energy: -172.321987 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.535679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889052 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.292 local terms energy: -162.278274 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -580.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631785 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.136428 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -50.523 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -567.450230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633296 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.280 local terms energy: -154.990554 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -561.118598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437181 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.004 local terms energy: -161.639251 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -517.807444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.323925 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.056 local terms energy: -130.199268 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -517.756469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.756469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426865 (E_RNA) where: Base-Base interactions energy: -392.274 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.051 local terms energy: -126.101820 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -502.792660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561016 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -134.760 Base-Backbone interact. energy: -1.212 local terms energy: -142.242955 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -478.003838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.003838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.878568 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -124.103 Base-Backbone interact. energy: 7.654 local terms energy: -133.749895 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -594.901713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130491 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.000 local terms energy: -169.561580 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.022 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -590.992862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419611 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -169.456968 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -576.939778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134654 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -151.822270 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.015 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.099075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255955 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.002 local terms energy: -156.680034 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -577.125981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411455 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.002 local terms energy: -159.575879 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -556.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580022 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.012 local terms energy: -151.911278 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -522.965625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.282447 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -148.037 Base-Backbone interact. energy: 1.486 local terms energy: -132.937903 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -513.945659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.945659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451906 (E_RNA) where: Base-Base interactions energy: -383.256 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.200 local terms energy: -131.395667 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -42.017 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -494.492103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.492103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.196736 (E_RNA) where: Base-Base interactions energy: -363.382 where: short stacking energy: -135.753 Base-Backbone interact. energy: 2.761 local terms energy: -134.575380 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -490.666875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.797278 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -136.402 Base-Backbone interact. energy: -1.903 local terms energy: -127.881022 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -598.041687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124703 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.003 local terms energy: -166.773006 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.685062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081243 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.007 local terms energy: -178.179246 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -588.675974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891189 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.901851 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.807 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -578.264695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760115 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.044 local terms energy: -155.968904 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -48.233 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: 307 Temperature: 1.100000 Total energy: -566.921707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.037749 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.193 local terms energy: -152.584521 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -563.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099816 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.001 local terms energy: -151.482058 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -517.778999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264530 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.161 local terms energy: -125.762092 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -40.947 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -512.640493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.640493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600818 (E_RNA) where: Base-Base interactions energy: -379.959 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.024 local terms energy: -133.617739 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -39.972 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -481.604851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.678677 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -135.742 Base-Backbone interact. energy: 3.110 local terms energy: -129.285924 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.198 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -475.931269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.424605 (E_RNA) where: Base-Base interactions energy: -353.051 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.653 local terms energy: -126.720652 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 4.493 (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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.275972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423919 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -168.621 Base-Backbone interact. energy: 1.758 local terms energy: -170.986982 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -583.532200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717950 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.005 local terms energy: -159.879113 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862194 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.827 local terms energy: -162.332892 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -571.842648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470000 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -163.376 Base-Backbone interact. energy: 0.113 local terms energy: -157.499738 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.432 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.834873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369593 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.041 local terms energy: -161.913211 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.400 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: 308 Temperature: 1.150000 Total energy: -560.795491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.795491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956490 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.007 local terms energy: -147.792676 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.106 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -518.255425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.255425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.653047 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.239 local terms energy: -135.410522 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -513.614268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.614268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410292 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -142.733 Base-Backbone interact. energy: 2.497 local terms energy: -135.641305 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -500.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.869400 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.557 local terms energy: -139.170179 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -466.142753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.142753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.459792 (E_RNA) where: Base-Base interactions energy: -342.244 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.052 local terms energy: -126.267209 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.249 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -595.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790425 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.044 local terms energy: -166.312392 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.079 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -596.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034559 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.002 local terms energy: -166.888506 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -583.254430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337627 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.003 local terms energy: -150.173428 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.753 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -582.283821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480975 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.004 local terms energy: -160.070900 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -50.016 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -573.926720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064389 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.363620 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -560.076814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296534 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.003 local terms energy: -147.957615 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -525.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266106 (E_RNA) where: Base-Base interactions energy: -387.397 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.383 local terms energy: -140.169029 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -523.259368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010437 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.179 local terms energy: -138.157970 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -490.577003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.247982 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -135.552 Base-Backbone interact. energy: 1.392 local terms energy: -128.539166 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -451.967247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.139440 (E_RNA) where: Base-Base interactions energy: -337.944 where: short stacking energy: -119.713 Base-Backbone interact. energy: -1.029 local terms energy: -114.167096 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -34.211 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.831219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.831219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.893761 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.000 local terms energy: -174.218646 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -586.333256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461334 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -163.614303 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -587.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428123 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.004 local terms energy: -158.574046 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.171 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: 310 Temperature: 1.050000 Total energy: -575.689962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916029 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.001 local terms energy: -154.495960 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.544 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -566.091391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863592 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.002 local terms energy: -149.578439 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -573.724566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179952 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.522315 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -526.442963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.261315 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.186 local terms energy: -142.679094 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -512.507962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162196 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.101 local terms energy: -135.037992 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -43.874 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -488.809685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.809685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355508 (E_RNA) where: Base-Base interactions energy: -367.365 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.645 local terms energy: -121.346007 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -466.414230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.414230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.573473 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -126.800 Base-Backbone interact. energy: 0.948 local terms energy: -117.332093 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.071 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -598.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169886 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.238 local terms energy: -153.501221 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -580.582636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668784 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.157 local terms energy: -158.859081 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -581.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804283 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.003 local terms energy: -150.451317 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -573.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499070 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.017 local terms energy: -153.160028 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.732 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.635824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.832140 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.630 local terms energy: -155.827177 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -567.227863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453666 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.000 local terms energy: -158.024192 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.420 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -532.727998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045216 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.343 local terms energy: -142.732890 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -530.090410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.782756 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.243 local terms energy: -136.943734 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -41.691 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -501.534048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.534048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.266242 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.341 local terms energy: -137.492298 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -41.679 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -453.714428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.714428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366554 (E_RNA) where: Base-Base interactions energy: -333.447 where: short stacking energy: -130.441 Base-Backbone interact. energy: 0.038 local terms energy: -122.957846 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -595.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470549 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.000 local terms energy: -170.830909 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -589.600715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092892 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.576 local terms energy: -158.792918 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.831 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -583.771862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029932 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.015 local terms energy: -163.593407 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.956 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -580.999092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104495 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.161 local terms energy: -155.672276 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.783027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163725 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.006 local terms energy: -153.098587 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -562.378231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.624888 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.001 local terms energy: -157.987456 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -524.012924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719791 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.151 local terms energy: -134.841132 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -42.269 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -517.665807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.665807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188885 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -137.422 Base-Backbone interact. energy: 0.658 local terms energy: -138.355236 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -488.413447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.413447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400090 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.253 local terms energy: -127.686327 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -41.373 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -463.610887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.610887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.059114 (E_RNA) where: Base-Base interactions energy: -344.136 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.717 local terms energy: -122.206836 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -596.470318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646566 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.122 local terms energy: -168.247786 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.980 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -597.448735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851743 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.003 local terms energy: -169.747226 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.851 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -575.110059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417590 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.002 local terms energy: -160.173851 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -583.007504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569915 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.169125 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -570.857500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295642 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.297 local terms energy: -149.361776 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -559.775839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866422 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.002 local terms energy: -150.800396 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -522.706511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.706511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182541 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.029 local terms energy: -140.982125 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -502.510524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.946535 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.138 local terms energy: -135.621968 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -512.780788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.780788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.309022 (E_RNA) where: Base-Base interactions energy: -380.041 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.038 local terms energy: -134.309414 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -459.924170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943187 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -123.004 Base-Backbone interact. energy: 0.186 local terms energy: -122.534410 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -597.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113144 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.000 local terms energy: -167.115012 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -586.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174527 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.318230 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.187 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -572.452342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.905632 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.498306 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -578.919565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211233 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.301 local terms energy: -159.125179 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.094 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -567.384937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923239 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.002 local terms energy: -148.838080 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -567.781060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174681 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.240 local terms energy: -151.483672 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -537.758351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.758351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074329 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.280 local terms energy: -142.998443 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -477.547309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.547309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401546 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.078 local terms energy: -120.194538 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -500.935140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.453311 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.320 local terms energy: -137.827566 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -42.934 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -463.450676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.450676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976960 (E_RNA) where: Base-Base interactions energy: -337.639 where: short stacking energy: -132.502 Base-Backbone interact. energy: 0.129 local terms energy: -129.466923 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -591.627267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782299 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.211 local terms energy: -162.251101 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -585.347646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514008 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -157.311345 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.166 (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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -581.839800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130756 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.002 local terms energy: -159.173655 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -582.134550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489004 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.295 local terms energy: -166.748886 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.743088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939996 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.075 local terms energy: -158.924639 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -553.009472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.295955 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.001 local terms energy: -146.035515 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -560.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411769 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.001 local terms energy: -146.502923 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -44.463 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -490.759863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.759863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.366916 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -131.382 Base-Backbone interact. energy: -0.014 local terms energy: -138.384351 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -462.934097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.428721 (E_RNA) where: Base-Base interactions energy: -348.651 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.207 local terms energy: -119.984752 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -471.665475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.665475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.723155 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -139.316 Base-Backbone interact. energy: 3.149 local terms energy: -114.080214 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -36.712 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -591.824579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976467 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.003 local terms energy: -164.849448 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -587.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330504 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.003 local terms energy: -157.619973 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.777 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -586.858540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061472 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.042 local terms energy: -156.572796 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -573.818512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.292246 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.292 local terms energy: -144.296318 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -49.798 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -579.471071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618672 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.002 local terms energy: -159.929326 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.528095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675803 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.240 local terms energy: -152.666454 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.124950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386277 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.001 local terms energy: -151.026684 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.559 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -487.723610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.677794 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.017 local terms energy: -130.724764 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -460.008110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.008110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.981779 (E_RNA) where: Base-Base interactions energy: -334.682 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.532 local terms energy: -127.767830 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -32.646 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -467.901241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877543 (E_RNA) where: Base-Base interactions energy: -348.751 where: short stacking energy: -127.249 Base-Backbone interact. energy: 3.632 local terms energy: -126.759263 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 3.976 (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: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.969670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168795 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.001 local terms energy: -166.697323 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.017 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -590.430125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706972 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.001 local terms energy: -154.849756 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.534 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -585.355627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466562 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.280 local terms energy: -159.618785 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.975 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.203165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688374 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.043 local terms energy: -151.404862 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -568.242143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620230 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.075 local terms energy: -164.323337 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -555.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714207 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.003 local terms energy: -149.273461 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -544.993194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.993194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239564 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.212 local terms energy: -140.464212 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -465.392536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.392536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.405222 (E_RNA) where: Base-Base interactions energy: -350.086 where: short stacking energy: -123.809 Base-Backbone interact. energy: 0.488 local terms energy: -120.806376 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 5.013 (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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -515.067816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.067816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644550 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.098 local terms energy: -133.931570 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -40.394 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -455.737438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.737438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.859994 (E_RNA) where: Base-Base interactions energy: -338.571 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.011 local terms energy: -119.277495 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -596.435547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636178 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.000 local terms energy: -168.731562 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -596.499903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604144 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.083 local terms energy: -169.369027 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -48.618 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -583.977732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496340 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.042 local terms energy: -160.372268 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.343434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762748 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -157.878 Base-Backbone interact. energy: 1.594 local terms energy: -157.956930 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -567.232839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627232 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.088 local terms energy: -160.943077 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.585 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -564.512484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528248 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.001 local terms energy: -151.389929 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.544 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.087935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534172 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.000 local terms energy: -158.668586 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -478.109340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.109340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339623 (E_RNA) where: Base-Base interactions energy: -361.990 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.775 local terms energy: -118.574335 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -453.124158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.124158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681992 (E_RNA) where: Base-Base interactions energy: -349.180 where: short stacking energy: -124.006 Base-Backbone interact. energy: -0.112 local terms energy: -109.390189 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -482.505800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.505800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.809399 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.208 local terms energy: -116.994384 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -585.211361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761219 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.187 local terms energy: -162.183023 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.788208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984350 (E_RNA) where: Base-Base interactions energy: -440.833 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.002 local terms energy: -154.149899 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -583.331033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387393 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.881850 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -575.631797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822844 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.011 local terms energy: -157.348740 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.086 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: 319 Temperature: 1.100000 Total energy: -570.886385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184714 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.003 local terms energy: -147.448271 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -560.067139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312252 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.002 local terms energy: -149.855582 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.569990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182095 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.005 local terms energy: -147.630326 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -502.580683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.580683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134573 (E_RNA) where: Base-Base interactions energy: -369.017 where: short stacking energy: -136.415 Base-Backbone interact. energy: 0.475 local terms energy: -134.592214 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -39.427 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -470.180647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.180647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866148 (E_RNA) where: Base-Base interactions energy: -340.873 where: short stacking energy: -120.775 Base-Backbone interact. energy: -1.468 local terms energy: -130.525283 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 2.686 (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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -482.834867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.834867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617924 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -137.137 Base-Backbone interact. energy: 1.326 local terms energy: -121.519247 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -589.464586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625780 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.001 local terms energy: -166.233493 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.526 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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701382 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.000 local terms energy: -168.921406 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -50.387 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.970893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570924 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.278168 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.088 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -577.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561113 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.239 local terms energy: -159.865323 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -569.139701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539145 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.001 local terms energy: -154.723845 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.422 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -562.603960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371380 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.129 local terms energy: -150.700351 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.174 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -500.516814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288444 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.136 local terms energy: -129.155463 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -551.549647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944032 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -137.870829 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.328 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -493.712077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331618 (E_RNA) where: Base-Base interactions energy: -357.166 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.012 local terms energy: -138.153449 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -490.147812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798516 (E_RNA) where: Base-Base interactions energy: -367.481 where: short stacking energy: -135.809 Base-Backbone interact. energy: 2.047 local terms energy: -126.364048 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -41.917 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -586.532752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720176 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.007 local terms energy: -158.647225 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -592.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844732 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.001 local terms energy: -163.553152 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -580.351634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.578957 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.000 local terms energy: -162.201477 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348240 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.003 local terms energy: -152.008454 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -576.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339117 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.002 local terms energy: -156.882318 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.935922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516672 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.014 local terms energy: -158.282004 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -502.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.999504 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -126.482 Base-Backbone interact. energy: 0.744 local terms energy: -145.522769 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -37.901 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -549.591356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.873209 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.003 local terms energy: -144.688323 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -499.238183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667835 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -145.126 Base-Backbone interact. energy: 0.882 local terms energy: -123.468401 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -478.410180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.410180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081668 (E_RNA) where: Base-Base interactions energy: -346.267 where: short stacking energy: -128.706 Base-Backbone interact. energy: -0.258 local terms energy: -134.556832 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -588.826327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.112573 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.491 local terms energy: -160.675551 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.041 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -579.257473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417806 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.056 local terms energy: -149.652017 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -590.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233760 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.001 local terms energy: -165.223917 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.024838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290397 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.002 local terms energy: -162.603348 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -562.876793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.944285 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.004 local terms energy: -155.576137 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -566.492560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068166 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -152.890145 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.270 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795542 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.007 local terms energy: -150.628431 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.864 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -495.479013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164784 (E_RNA) where: Base-Base interactions energy: -361.535 where: short stacking energy: -131.613 Base-Backbone interact. energy: -1.720 local terms energy: -134.909491 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -517.588914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.588914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788466 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.039 local terms energy: -145.418983 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -475.552467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.552467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608364 (E_RNA) where: Base-Base interactions energy: -360.139 where: short stacking energy: -138.892 Base-Backbone interact. energy: 1.536 local terms energy: -119.005891 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -36.900 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -583.125073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637374 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.005 local terms energy: -158.374062 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.931 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -583.630295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942695 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.238 local terms energy: -154.832332 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.128170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290275 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.001 local terms energy: -164.394008 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.593 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -571.726607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029181 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.162 local terms energy: -163.825244 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -567.810106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.810106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243257 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.005 local terms energy: -149.847084 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.120 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -560.411154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819653 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.163 local terms energy: -156.189566 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -555.300495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.300495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593458 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.286 local terms energy: -146.208380 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -510.463822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.463822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858229 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.023 local terms energy: -131.114010 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -42.415 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -497.126672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.871143 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -139.760 Base-Backbone interact. energy: 0.826 local terms energy: -124.738541 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 3.744 (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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -490.229872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091119 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.483 local terms energy: -118.880838 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -597.447512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559886 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.000 local terms energy: -164.228196 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -588.206782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226084 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.281 local terms energy: -161.715727 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -588.875061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.875061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335804 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.041 local terms energy: -163.341490 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -569.483667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061564 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.003 local terms energy: -148.873682 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952074 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.048 local terms energy: -144.553988 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -563.839032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547277 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.001 local terms energy: -155.010422 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -547.632336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888997 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.002 local terms energy: -151.142375 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.399 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -519.172167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.172167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475786 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -142.492 Base-Backbone interact. energy: 0.506 local terms energy: -141.131925 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -496.507860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.066128 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -132.060 Base-Backbone interact. energy: 1.185 local terms energy: -142.127830 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -471.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496179 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.029 local terms energy: -120.479786 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.404075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.404075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666150 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.000 local terms energy: -162.617315 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -591.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971044 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.001 local terms energy: -155.554777 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.481 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -589.306218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631203 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.575 local terms energy: -162.108418 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.571 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -566.588214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711627 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.004 local terms energy: -154.408674 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -560.043042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261819 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -155.467 Base-Backbone interact. energy: -1.007 local terms energy: -146.413886 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -554.324401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473223 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -148.225184 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -548.511743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274622 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.579 local terms energy: -148.194046 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -510.909070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.909070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.394904 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.943 local terms energy: -127.482876 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -499.786328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238901 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.518 local terms energy: -122.061254 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -453.649677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.649677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.985722 (E_RNA) where: Base-Base interactions energy: -334.822 where: short stacking energy: -119.193 Base-Backbone interact. energy: 1.966 local terms energy: -122.129611 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.228150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294224 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.000 local terms energy: -165.359759 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -48.616 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -590.394668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507835 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.240 local terms energy: -160.250529 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -582.911588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236692 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.004 local terms energy: -156.016663 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -575.679668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846649 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.158 local terms energy: -161.421694 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.156 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -556.447744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787095 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.586849 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -558.730322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336741 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -143.175153 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -546.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780294 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.001 local terms energy: -141.624579 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -479.358352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.358352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.378360 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.020 local terms energy: -124.812874 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -494.413943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.413943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.341799 (E_RNA) where: Base-Base interactions energy: -366.600 where: short stacking energy: -135.575 Base-Backbone interact. energy: 0.036 local terms energy: -129.777590 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -465.852718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.852718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184359 (E_RNA) where: Base-Base interactions energy: -344.719 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.603 local terms energy: -126.863050 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -34.215 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -590.694708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.694708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066408 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.248 local terms energy: -165.054574 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.260 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -593.321304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.321304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515972 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.412 local terms energy: -156.847229 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -583.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268016 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.002 local terms energy: -156.275068 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -568.612251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851508 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.043 local terms energy: -149.193963 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.103 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -571.625639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787077 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -148.705086 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -561.239973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714371 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.283 local terms energy: -160.099933 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.497 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -556.049772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826067 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.000 local terms energy: -147.476583 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.021 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -516.795466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.424398 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.815 local terms energy: -132.895887 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -470.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.498739 (E_RNA) where: Base-Base interactions energy: -337.255 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.350 local terms energy: -140.966992 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 7.318 (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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -478.178628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.178628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520953 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.651 local terms energy: -117.687461 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.728054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.728054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.066502 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -168.721 Base-Backbone interact. energy: -1.183 local terms energy: -170.706286 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.898300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013941 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.241 local terms energy: -159.967740 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -579.325213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407471 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -165.422 Base-Backbone interact. energy: 0.955 local terms energy: -150.204734 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -573.107970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.107970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318244 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -145.841562 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.620274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317733 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.005 local terms energy: -160.894715 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.358 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -544.756676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454432 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.004 local terms energy: -152.682472 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.261 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: 328 Temperature: 1.200000 Total energy: -549.419413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756406 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.004 local terms energy: -139.399336 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -500.441106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.441106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618373 (E_RNA) where: Base-Base interactions energy: -380.166 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.155 local terms energy: -122.297351 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -511.935133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.631211 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.789 local terms energy: -144.654316 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -491.122814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489901 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -144.121 Base-Backbone interact. energy: 0.487 local terms energy: -121.405375 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -603.854046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.147036 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.002 local terms energy: -167.785245 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.060186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298530 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.280 local terms energy: -155.227803 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -582.866205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187479 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.360 local terms energy: -162.263524 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -583.378175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.378175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685169 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.133 local terms energy: -160.768796 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.069690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250438 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -150.723311 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -551.529196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.896475 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.001 local terms energy: -142.483836 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -541.520294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234822 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.641 local terms energy: -148.485731 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -518.040505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429440 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.209 local terms energy: -133.900540 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -486.165310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.571749 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -140.581 Base-Backbone interact. energy: 0.693 local terms energy: -130.665283 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.406 (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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -472.008527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.439704 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -130.298 Base-Backbone interact. energy: 0.228 local terms energy: -107.447519 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 2.431 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -599.272423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387412 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.003 local terms energy: -161.684605 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.850 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -584.454985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659370 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.003 local terms energy: -158.091135 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -583.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355733 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.413 local terms energy: -161.322201 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.396135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746946 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.813 local terms energy: -157.745960 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -562.506654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.506654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152157 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -154.058130 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -558.277911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689852 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.001 local terms energy: -147.985022 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -544.276667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.577202 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.283 local terms energy: -150.204923 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -523.344478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.828841 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -147.811 Base-Backbone interact. energy: 0.304 local terms energy: -132.604582 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -504.181918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.891235 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -131.263 Base-Backbone interact. energy: -1.040 local terms energy: -139.390762 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.089 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -458.966770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.447645 (E_RNA) where: Base-Base interactions energy: -329.997 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.691 local terms energy: -131.758792 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.897776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974843 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.000 local terms energy: -171.746222 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.958 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.517363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750667 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.927173 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.262082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444179 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.005 local terms energy: -161.494022 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.462 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -569.070439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216222 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.240 local terms energy: -147.099947 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -569.333761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980288 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.314 local terms energy: -152.045164 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.234 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -553.319034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442110 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.001 local terms energy: -144.151756 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -550.806739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107146 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.035 local terms energy: -145.077307 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -505.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.769566 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -134.974 Base-Backbone interact. energy: 0.227 local terms energy: -137.028140 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -515.986068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480171 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.307 local terms energy: -138.045253 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -456.136598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.136598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.834926 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.639 local terms energy: -124.756740 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -591.273415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437737 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.004 local terms energy: -166.566441 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.679835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763479 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.340409 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.989 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -582.515051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591640 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.051 local terms energy: -158.821047 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.049 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -566.240479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453415 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.001 local terms energy: -163.556219 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.570387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054107 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.005 local terms energy: -160.183136 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -568.611344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969794 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.041 local terms energy: -148.531449 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.364 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: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -545.656054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013690 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.001 local terms energy: -139.781313 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -499.370725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.370725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626294 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -140.831 Base-Backbone interact. energy: 2.325 local terms energy: -124.782039 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -484.482588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.015370 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -133.646 Base-Backbone interact. energy: 1.810 local terms energy: -132.074280 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 4.533 (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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -503.113387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.350039 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.159 local terms energy: -129.813510 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.327041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401112 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.002 local terms energy: -160.735765 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -50.506 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -590.031180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206389 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.012 local terms energy: -165.072072 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -583.649777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753226 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.272 local terms energy: -157.945878 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.222853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606074 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.004 local terms energy: -157.144133 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -570.202569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896451 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.430 local terms energy: -161.590766 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.504 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -557.231953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361063 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.018 local terms energy: -144.349156 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -553.361145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601115 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.002 local terms energy: -141.120657 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -499.390176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018995 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -134.197 Base-Backbone interact. energy: 4.097 local terms energy: -128.845005 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -487.767880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871620 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.136 local terms energy: -132.601641 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -41.286 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -499.940672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.551600 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.005 local terms energy: -123.077158 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.450232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849631 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.714228 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -53.376 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -598.241371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451763 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.043 local terms energy: -170.635947 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.462 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -585.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308560 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.015 local terms energy: -155.143411 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.894 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -579.492118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660963 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.347494 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -570.173650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.375098 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.002 local terms energy: -142.464884 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -562.521105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757722 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.006962 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -564.173752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526315 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -151.498921 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.132716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.686330 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -140.198 Base-Backbone interact. energy: 0.149 local terms energy: -127.206039 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -41.606 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -535.694696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429919 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.002 local terms energy: -143.080253 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -473.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.947237 (E_RNA) where: Base-Base interactions energy: -348.371 where: short stacking energy: -130.269 Base-Backbone interact. energy: -1.334 local terms energy: -126.242932 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -36.960 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -597.678533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851588 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.015 local terms energy: -168.352756 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.301 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -584.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280583 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.000 local terms energy: -164.165386 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -595.082029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250472 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.561 local terms energy: -167.317289 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.902 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -582.434457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493910 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.001 local terms energy: -156.132062 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.849 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.384202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781872 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -153.366050 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -567.156657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.156657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316232 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.583 local terms energy: -156.970702 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -567.385700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666720 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.412 local terms energy: -156.506968 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -529.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234307 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.003 local terms energy: -128.479491 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -47.936 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -476.775114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.775114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.336963 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -142.521 Base-Backbone interact. energy: 0.160 local terms energy: -124.344077 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -441.133059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.133059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.631878 (E_RNA) where: Base-Base interactions energy: -316.648 where: short stacking energy: -111.957 Base-Backbone interact. energy: -1.160 local terms energy: -125.823433 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 2.499 (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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -591.492460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031739 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.575 local terms energy: -161.251733 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -592.725631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943080 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -164.721624 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -573.668095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.020628 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -156.775 Base-Backbone interact. energy: 0.092 local terms energy: -159.768471 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -578.909984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229631 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.001 local terms energy: -158.871012 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -581.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625409 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.129 local terms energy: -158.232095 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -564.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764958 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.001 local terms energy: -153.246735 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.896 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -558.821523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271256 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.157 local terms energy: -142.020944 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -551.658917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176765 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.001 local terms energy: -152.854201 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -462.920304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.920304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303895 (E_RNA) where: Base-Base interactions energy: -342.823 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.415 local terms energy: -122.066499 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -469.462286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062765 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.212 local terms energy: -122.425244 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.684 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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -592.740009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010968 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.041 local terms energy: -161.992547 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -589.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857807 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.010 local terms energy: -160.944531 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -583.037746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167182 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.002 local terms energy: -159.287081 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -571.743922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201730 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.003 local terms energy: -157.244578 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -576.452904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732251 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.125 local terms energy: -150.642503 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.263 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: 337 Temperature: 1.150000 Total energy: -571.187426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301484 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.000 local terms energy: -155.555554 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -563.196875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294370 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.243 local terms energy: -147.639138 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -49.467 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -550.122470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167390 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.044 local terms energy: -142.103648 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -468.387813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.259844 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -130.723 Base-Backbone interact. energy: -0.485 local terms energy: -126.861030 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -450.707384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.707384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.085682 (E_RNA) where: Base-Base interactions energy: -337.018 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.065 local terms energy: -117.003183 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -597.507971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669700 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.002 local terms energy: -164.552178 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -587.368607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642505 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.290 local terms energy: -161.786704 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -584.639484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900798 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.000 local terms energy: -158.522821 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -577.218710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342686 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.002 local terms energy: -153.709118 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -566.111229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636586 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.004 local terms energy: -151.763495 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.484 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -565.786343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009833 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.000 local terms energy: -147.872975 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.368 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -554.296238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115782 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.001 local terms energy: -141.591999 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -555.880052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264657 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.002 local terms energy: -146.590948 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -474.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.644401 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -135.883 Base-Backbone interact. energy: 0.156 local terms energy: -124.790636 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -445.434591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.434591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.276426 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -123.873 Base-Backbone interact. energy: 0.495 local terms energy: -118.145161 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 4.842 (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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.877150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080698 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.155191 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.298402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.298402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400202 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.004 local terms energy: -166.171052 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.408 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: 339 Temperature: 1.000000 Total energy: -582.064480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308120 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.073 local terms energy: -157.874707 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -577.086728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528696 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -158.331097 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.963 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -566.562624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069112 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.159 local terms energy: -141.539358 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.504 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -555.739732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447580 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -161.869 Base-Backbone interact. energy: 0.618 local terms energy: -146.355996 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -555.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978355 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.588 local terms energy: -141.452872 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -482.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.434957 (E_RNA) where: Base-Base interactions energy: -351.797 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.470 local terms energy: -131.167847 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -38.289 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -546.652296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024477 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.001 local terms energy: -133.297896 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.873 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -459.845423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.845423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.261001 (E_RNA) where: Base-Base interactions energy: -329.456 where: short stacking energy: -121.151 Base-Backbone interact. energy: 0.573 local terms energy: -134.378177 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 3.416 (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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -601.879359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.879359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121649 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.001 local terms energy: -163.127003 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -591.152420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278702 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.290 local terms energy: -152.582042 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -581.787732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.134938 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.010 local terms energy: -151.025478 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -565.026639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450535 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.001 local terms energy: -146.624102 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -562.808737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044020 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.004 local terms energy: -148.001396 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -560.570170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721261 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.002 local terms energy: -141.982874 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.036 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -553.120373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584492 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.005 local terms energy: -145.246959 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -495.042941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.681828 (E_RNA) where: Base-Base interactions energy: -380.103 where: short stacking energy: -136.758 Base-Backbone interact. energy: 3.734 local terms energy: -119.444012 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -550.480460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655431 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.012 local terms energy: -158.951714 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.358 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -480.924475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066429 (E_RNA) where: Base-Base interactions energy: -345.625 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.302 local terms energy: -140.140042 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.172924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239400 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.005 local terms energy: -167.950803 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.650 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -589.963971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089119 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.413 local terms energy: -162.085313 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.598 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -583.020803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131753 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.000 local terms energy: -158.332971 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -48.035 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -575.019121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260081 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.041 local terms energy: -160.331913 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.550 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -564.743646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144478 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.004 local terms energy: -152.555887 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.727 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -561.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983502 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.280 local terms energy: -149.054019 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.716880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.716880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270997 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.158 local terms energy: -153.243543 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -544.644366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.644366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.191731 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.000 local terms energy: -141.312555 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -469.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.431771 (E_RNA) where: Base-Base interactions energy: -332.537 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.808 local terms energy: -139.769940 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -507.175502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.175502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.872737 (E_RNA) where: Base-Base interactions energy: -378.284 where: short stacking energy: -136.463 Base-Backbone interact. energy: 0.821 local terms energy: -132.410547 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -596.220064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445355 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.012 local terms energy: -166.388390 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.788 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -589.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030733 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.318360 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -592.749224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163530 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.279 local terms energy: -165.369530 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.075 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -576.099067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500675 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.578 local terms energy: -158.025414 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -559.105143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198160 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.001 local terms energy: -151.151749 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -564.876838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157642 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.000 local terms energy: -149.487911 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.601 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -545.525941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709520 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.019 local terms energy: -141.723195 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -545.764768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.930504 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.005 local terms energy: -139.202356 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -491.229139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.055287 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -135.499 Base-Backbone interact. energy: 3.554 local terms energy: -132.392896 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.545 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -461.298360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.298360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163015 (E_RNA) where: Base-Base interactions energy: -336.646 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.722 local terms energy: -127.795975 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211666 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.630 local terms energy: -165.046862 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -594.541798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873062 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.003 local terms energy: -168.426444 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -52.005 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -595.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.761174 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.000 local terms energy: -167.431683 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -568.453014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742979 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.002 local terms energy: -147.206997 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.059 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -572.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934915 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -158.176 Base-Backbone interact. energy: 0.073 local terms energy: -146.398427 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.205643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449151 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.006 local terms energy: -145.813790 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -554.912155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509381 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.018 local terms energy: -146.116934 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -552.861803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209269 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -144.008899 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -503.920001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.920001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.310632 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -136.280 Base-Backbone interact. energy: 0.112 local terms energy: -138.645516 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -40.206 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -463.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.882293 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.081 local terms energy: -109.082814 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.050677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202113 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.031 local terms energy: -162.212751 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -592.541157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591819 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.280 local terms energy: -157.090993 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -588.372928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822975 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.000 local terms energy: -156.044175 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -564.067522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.391859 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.001 local terms energy: -139.782120 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -47.407 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -572.927795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161625 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.418 local terms energy: -151.227249 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -556.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986081 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.172 local terms energy: -142.352149 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -46.994 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -550.499441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167854 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.217 local terms energy: -141.796879 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -551.190768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.190768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617132 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.047 local terms energy: -143.385493 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -457.450485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.216136 (E_RNA) where: Base-Base interactions energy: -347.461 where: short stacking energy: -122.967 Base-Backbone interact. energy: 3.113 local terms energy: -116.867999 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -486.346476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.346476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.100399 (E_RNA) where: Base-Base interactions energy: -359.492 where: short stacking energy: -136.781 Base-Backbone interact. energy: 2.138 local terms energy: -131.746716 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -590.648987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873749 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.001 local terms energy: -157.589962 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.855 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -592.281132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834526 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -164.215733 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.681 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -584.377424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734616 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.138 local terms energy: -158.141662 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -572.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980075 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -150.877165 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334431 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.005 local terms energy: -155.678307 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.143166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553217 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.000 local terms energy: -148.704575 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -557.030446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435272 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.001 local terms energy: -150.188254 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -554.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090714 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -145.214008 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -469.492772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.492772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.333279 (E_RNA) where: Base-Base interactions energy: -357.968 where: short stacking energy: -133.689 Base-Backbone interact. energy: 1.972 local terms energy: -117.337792 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -477.105608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.105608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.748926 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.302 local terms energy: -131.741260 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -599.945035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142032 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.798645 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -592.387655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594556 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.481632 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -583.567271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642018 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.647567 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -572.454699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611005 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.007 local terms energy: -151.345074 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -570.464837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649685 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.164 local terms energy: -146.857204 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -554.989954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538119 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.001 local terms energy: -151.360130 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -48.819 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -545.310343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.930736 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.023 local terms energy: -149.291346 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.974 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: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -551.093580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.093580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442973 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.002 local terms energy: -136.671825 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -489.404820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.404820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.613100 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -134.534 Base-Backbone interact. energy: 0.403 local terms energy: -133.760698 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 2.208 (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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -448.023842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.255445 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.250 local terms energy: -123.745389 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -594.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.368409 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -163.607055 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -591.320424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414805 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.001 local terms energy: -166.642883 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -585.623802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104281 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.003 local terms energy: -163.924272 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.099 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -569.803850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189148 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.009 local terms energy: -153.502427 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -570.003390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286305 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.839640 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -565.279485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474055 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.051 local terms energy: -145.133269 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -556.880327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370959 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.132 local terms energy: -140.572034 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -560.510139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222169 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.001 local terms energy: -155.036097 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -500.220091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.093331 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -138.305 Base-Backbone interact. energy: 0.578 local terms energy: -130.794245 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -447.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.905796 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.456 local terms energy: -116.444535 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 13.026 (S_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: 348 Temperature: 0.900000 Total energy: -602.694596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.694596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732500 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.001 local terms energy: -169.194000 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -583.428105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.688001 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.001 local terms energy: -155.736888 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.440 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -580.602251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909174 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.004 local terms energy: -158.522497 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -563.483920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631450 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.003 local terms energy: -147.536701 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.519 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -578.193976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583447 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.002 local terms energy: -160.255439 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.859235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.002744 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.003 local terms energy: -151.785432 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -553.254505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881155 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.036 local terms energy: -139.376089 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.701 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -541.529008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817628 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.413 local terms energy: -147.475221 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -497.746336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.746336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.985782 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.178 local terms energy: -131.473818 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -34.641 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -458.012552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.012552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961292 (E_RNA) where: Base-Base interactions energy: -347.208 where: short stacking energy: -134.202 Base-Backbone interact. energy: 0.217 local terms energy: -118.970760 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 7.949 (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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.318491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871588 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.004 local terms energy: -167.087030 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -588.511788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586700 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.044 local terms energy: -163.630507 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -585.790196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995273 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -162.780 Base-Backbone interact. energy: 0.416 local terms energy: -159.148882 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -574.306268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.457637 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.001 local terms energy: -144.921639 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.387 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -558.399533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741260 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.001 local terms energy: -145.012986 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -560.870806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202380 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.042 local terms energy: -142.618044 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -549.574819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.856568 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.002 local terms energy: -138.903743 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -556.145983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403307 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.200 local terms energy: -145.083132 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -491.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419114 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -130.981 Base-Backbone interact. energy: -1.591 local terms energy: -137.686056 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -459.818586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961040 (E_RNA) where: Base-Base interactions energy: -339.724 where: short stacking energy: -128.910 Base-Backbone interact. energy: -2.289 local terms energy: -123.948051 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -603.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052379 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.082 local terms energy: -169.735830 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -586.057152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280255 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.002 local terms energy: -154.257593 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -580.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054307 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.132 local terms energy: -156.130876 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.603362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865525 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.004 local terms energy: -154.791786 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -569.669105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871359 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.022 local terms energy: -150.701573 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -555.244114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858351 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -143.229827 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -550.740959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222446 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.575 local terms energy: -151.096292 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -543.837688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.837688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.799033 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.006 local terms energy: -138.041465 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -47.760 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -499.868092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203767 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.834 local terms energy: -138.236775 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -454.864358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167553 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -128.293 Base-Backbone interact. energy: -0.429 local terms energy: -122.347447 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -37.052 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -603.488868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620045 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.002 local terms energy: -170.364492 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.968 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -584.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752582 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.000 local terms energy: -153.235288 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.559 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: 351 Temperature: 1.000000 Total energy: -583.958683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173554 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.327042 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.209 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -582.315082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582635 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.040 local terms energy: -162.878464 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -567.274797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440361 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -153.556899 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -567.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000820 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.212 local terms energy: -150.187512 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -548.854033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122633 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.001 local terms energy: -136.638273 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -546.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428120 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.164 local terms energy: -137.977297 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -502.047363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.047363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.870196 (E_RNA) where: Base-Base interactions energy: -375.618 where: short stacking energy: -141.509 Base-Backbone interact. energy: 0.668 local terms energy: -127.920006 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -475.562834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.562834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.163114 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.212 local terms energy: -109.522745 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -596.406208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541020 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -161.121802 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -600.109226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435617 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.000 local terms energy: -175.221263 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -583.569769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757886 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.005 local terms energy: -163.448733 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.188 (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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -587.856673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926977 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.006 local terms energy: -164.796719 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -571.440177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619257 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.042 local terms energy: -155.265151 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -559.393095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979843 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.009 local terms energy: -148.804659 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -47.621 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: 352 Temperature: 1.200000 Total energy: -568.542260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233888 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.002 local terms energy: -153.261134 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.255 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -558.026383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673563 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -146.056887 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -497.473272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.473272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.879443 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -137.427 Base-Backbone interact. energy: -2.052 local terms energy: -131.167740 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 1.406 (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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -455.413254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.222021 (E_RNA) where: Base-Base interactions energy: -336.858 where: short stacking energy: -125.212 Base-Backbone interact. energy: -1.232 local terms energy: -122.131093 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 4.809 (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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -595.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601077 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.002 local terms energy: -161.735188 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.949 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -593.494460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670161 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.700818 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.319110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685363 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.042 local terms energy: -151.775562 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.071 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: 353 Temperature: 1.050000 Total energy: -579.928835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520452 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.002 local terms energy: -161.283621 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -558.280225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443751 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.220 local terms energy: -146.274445 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.785 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: 353 Temperature: 1.150000 Total energy: -564.953791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341334 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.040 local terms energy: -158.616054 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.628 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -551.721423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947783 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.000 local terms energy: -149.522793 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -557.251915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460496 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.004 local terms energy: -147.605258 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.994 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -497.980166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077605 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -141.960 Base-Backbone interact. energy: 3.509 local terms energy: -114.791849 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -42.060 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -458.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466381 (E_RNA) where: Base-Base interactions energy: -336.041 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.701 local terms energy: -123.724572 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -593.045483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268018 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.884828 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.740 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -583.090369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205119 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.001 local terms energy: -153.952716 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -584.193962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549871 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.000 local terms energy: -158.000307 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -569.483860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787712 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.240 local terms energy: -152.314004 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.005 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.825236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300552 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.001 local terms energy: -161.242114 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.708 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -558.827256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457976 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.159 local terms energy: -139.691077 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -49.102 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -565.664491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945771 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.411528 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -538.326285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969650 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.002 local terms energy: -149.528598 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -475.457831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.457831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999857 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -120.438 Base-Backbone interact. energy: 0.339 local terms energy: -122.491976 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -493.524034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.309354 (E_RNA) where: Base-Base interactions energy: -357.610 where: short stacking energy: -133.299 Base-Backbone interact. energy: 1.442 local terms energy: -140.141970 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.540704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589173 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.000 local terms energy: -162.976464 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -591.441757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582597 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.159 local terms energy: -156.525163 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.011 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -580.599550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792022 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.004 local terms energy: -159.789776 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -574.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017919 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.005 local terms energy: -147.816359 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -559.183552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779575 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.011 local terms energy: -148.689278 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.640 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: 355 Temperature: 1.150000 Total energy: -570.724455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981332 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.469 local terms energy: -149.612681 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -550.749985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.922287 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.275 local terms energy: -141.302295 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -545.319983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678740 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.025 local terms energy: -146.682617 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.545 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -471.975887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.859181 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -127.969 Base-Backbone interact. energy: 4.415 local terms energy: -121.753729 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -37.156 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -474.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.407069 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -124.764 Base-Backbone interact. energy: 3.395 local terms energy: -131.101879 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -596.202328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467613 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.241 local terms energy: -164.273435 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -52.085 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -594.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139645 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -167.170831 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.012 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -580.015201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182068 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -165.935 Base-Backbone interact. energy: 0.412 local terms energy: -158.932619 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.877 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: 356 Temperature: 1.050000 Total energy: -571.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919133 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.317 local terms energy: -156.942428 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.128 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -566.846287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235498 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.003 local terms energy: -160.554944 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.429957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801701 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.213 local terms energy: -141.872105 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -545.432571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.432571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.779016 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.005 local terms energy: -140.341938 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -543.045688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325220 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.005 local terms energy: -142.097618 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -483.703992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.703992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.865800 (E_RNA) where: Base-Base interactions energy: -355.534 where: short stacking energy: -125.424 Base-Backbone interact. energy: -1.269 local terms energy: -135.062510 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 8.162 (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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -499.241807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.241807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.444831 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -126.763 Base-Backbone interact. energy: -1.198 local terms energy: -132.688655 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -594.574864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202607 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.000 local terms energy: -170.034649 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.491219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711460 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.567925 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.622 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -578.216547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514256 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.051 local terms energy: -159.825215 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -575.870902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675816 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.010 local terms energy: -158.763645 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.967 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166945 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.041 local terms energy: -157.506802 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -559.933482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174983 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.574 local terms energy: -148.816280 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -558.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608854 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.014 local terms energy: -146.457945 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.999 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -538.480294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.803759 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.240 local terms energy: -130.695449 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -469.137030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228281 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -128.067 Base-Backbone interact. energy: 1.273 local terms energy: -130.629428 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -509.897927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.897927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577847 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -137.262 Base-Backbone interact. energy: 1.824 local terms energy: -131.772252 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371526 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.002 local terms energy: -164.992253 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -52.053 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -593.847368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018236 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.173 local terms energy: -164.214146 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.633 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -579.534495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840501 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.005 local terms energy: -155.070365 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.699 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -568.069179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560066 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.004 local terms energy: -157.433866 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -566.036014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581571 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.043 local terms energy: -160.604011 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.623 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: 358 Temperature: 1.150000 Total energy: -573.328454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630414 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.000 local terms energy: -143.149270 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -565.255031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612069 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.244 local terms energy: -151.989718 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -565.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823430 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -150.749808 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -500.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283846 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.168 local terms energy: -117.889773 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -37.262 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -409.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.845237 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.650 local terms energy: -107.499081 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -597.516249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671809 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.042 local terms energy: -162.901805 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -590.958913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250777 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -170.289721 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.292 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -579.961518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163805 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.001 local terms energy: -156.751433 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.976550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987115 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.293 local terms energy: -160.544151 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -570.627579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022596 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.002 local terms energy: -157.602206 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -52.411 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -562.864234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301098 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.001 local terms energy: -151.583778 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -561.130558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703182 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.164 local terms energy: -143.638855 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -556.646019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324060 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.213 local terms energy: -142.703856 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -490.806721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.806721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.933538 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -132.969 Base-Backbone interact. energy: 0.440 local terms energy: -128.769759 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -463.035842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.035842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.241786 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -129.195 Base-Backbone interact. energy: 0.826 local terms energy: -119.968748 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -599.629274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713471 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.001 local terms energy: -165.887006 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713709 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.000 local terms energy: -168.787808 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -579.579886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041475 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.003 local terms energy: -162.460445 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -576.520824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785409 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.000 local terms energy: -154.336713 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.421247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684784 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -145.244139 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -561.530578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980933 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.038 local terms energy: -155.617041 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -551.468523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.848534 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -159.285 Base-Backbone interact. energy: 0.735 local terms energy: -135.524563 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -547.688205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175599 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.001 local terms energy: -146.110865 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -456.893355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.893355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305813 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.019 local terms energy: -118.080974 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -498.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889222 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -132.969 Base-Backbone interact. energy: 2.473 local terms energy: -125.894544 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -41.303 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -595.703489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253773 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.000 local terms energy: -165.339742 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.785540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942544 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.002 local terms energy: -167.251465 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.988 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -584.281918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437105 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.009 local terms energy: -158.371631 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -571.828242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066493 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.157 local terms energy: -155.140692 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.827 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -575.925514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261111 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.000 local terms energy: -156.779398 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -46.600 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -569.967070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995532 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.016 local terms energy: -154.513482 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.883 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -551.279725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773321 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.141 local terms energy: -145.284756 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -541.923489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596136 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.577 local terms energy: -141.199151 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -465.673436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.040203 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -125.424 Base-Backbone interact. energy: 0.512 local terms energy: -124.579783 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -508.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001937 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.148 local terms energy: -126.905954 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -42.432 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.203545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.598252 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.002 local terms energy: -170.169409 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -590.353694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438617 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.632 local terms energy: -161.336220 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.404 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -579.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077677 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.280 local terms energy: -164.601059 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.580 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: 362 Temperature: 1.050000 Total energy: -568.999078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202070 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.000 local terms energy: -152.501564 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -572.096161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.096161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709822 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.024 local terms energy: -153.486882 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.602 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -570.151845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483103 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.001 local terms energy: -156.294828 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -557.403794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818730 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.486 local terms energy: -145.692613 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -544.820891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417059 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.004 local terms energy: -147.151953 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -502.766086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911295 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -140.214 Base-Backbone interact. energy: 1.209 local terms energy: -125.738638 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -42.420 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -451.046302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.046302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.991152 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -119.769 Base-Backbone interact. energy: -1.556 local terms energy: -122.282744 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -37.123 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -598.352309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.392129 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.002 local terms energy: -165.347781 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -592.753018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978418 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -161.884145 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -585.456354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877364 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.325 local terms energy: -162.785739 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -571.245737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497991 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.003 local terms energy: -151.492770 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.099789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601919 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.157 local terms energy: -154.819792 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -567.183830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.183830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362845 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -147.776620 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -46.474 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -563.244567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469858 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.005 local terms energy: -150.859469 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -46.652 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -506.174076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.174076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919547 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -133.293 Base-Backbone interact. energy: 0.211 local terms energy: -126.345746 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.957 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -534.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027601 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.003 local terms energy: -131.110971 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -468.806365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.806365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224149 (E_RNA) where: Base-Base interactions energy: -339.009 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.083 local terms energy: -133.132155 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -599.826082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.131729 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.001 local terms energy: -170.380480 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -595.216501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456838 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.312 local terms energy: -165.171475 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -575.171223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542997 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.244 local terms energy: -151.508366 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -577.261067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375472 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.002 local terms energy: -154.468156 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -578.968040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282448 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.543684 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -564.836697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099430 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.044 local terms energy: -157.191936 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -555.808344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235611 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.006 local terms energy: -140.891262 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -505.319458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.319458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092753 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -139.416 Base-Backbone interact. energy: 0.900 local terms energy: -125.976243 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -36.704 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -521.730113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.268921 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.002 local terms energy: -130.472709 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -465.222844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.222844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.619925 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.690 local terms energy: -133.611866 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -598.831163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046111 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.042 local terms energy: -162.806169 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -591.296332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410786 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.000 local terms energy: -153.527946 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -572.820322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923441 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -164.525 Base-Backbone interact. energy: 0.414 local terms energy: -150.719093 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -580.857413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213451 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.003 local terms energy: -165.486321 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -559.360573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680872 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.302 local terms energy: -136.716688 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -573.956952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.956952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.092549 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.003 local terms energy: -166.656435 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -549.495820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850403 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.003 local terms energy: -147.635129 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -498.839504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.839504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.709298 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.126 local terms energy: -127.214817 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -36.310 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -544.950910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543085 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.000 local terms energy: -134.327189 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -461.809409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.809409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.424816 (E_RNA) where: Base-Base interactions energy: -346.698 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.596 local terms energy: -116.130384 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -597.008237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327115 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -157.139377 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -594.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691534 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.174 local terms energy: -163.366098 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -580.835257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014851 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.280 local terms energy: -151.314533 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.635 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -569.519502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715158 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -148.106517 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.976 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.927819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187370 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.008 local terms energy: -152.176773 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -561.193466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300411 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.004 local terms energy: -145.366366 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -49.649 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: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -557.523331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771654 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.240 local terms energy: -148.528468 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.343 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -512.159216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297624 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -146.586 Base-Backbone interact. energy: 2.498 local terms energy: -136.352502 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -536.684425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.053329 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.003 local terms energy: -138.598404 where: bonds (distance) C4'-P energy: -7.574 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -469.519141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.519141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067219 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -127.571 Base-Backbone interact. energy: 0.469 local terms energy: -120.538244 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -595.159767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331277 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.002 local terms energy: -153.917591 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -587.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978691 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.211 local terms energy: -161.210237 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -586.103437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338930 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.002 local terms energy: -170.902185 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -575.338596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.450637 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.207 local terms energy: -148.699617 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -553.354770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776244 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.053 local terms energy: -148.787920 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -547.110185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.110185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648734 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.001 local terms energy: -143.069942 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -551.804698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.804698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319895 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.001 local terms energy: -151.634800 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.476444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904323 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.014 local terms energy: -132.998902 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -508.157486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138669 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -149.929 Base-Backbone interact. energy: 3.110 local terms energy: -123.481886 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -463.593398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.593398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015365 (E_RNA) where: Base-Base interactions energy: -348.326 where: short stacking energy: -129.823 Base-Backbone interact. energy: 1.653 local terms energy: -124.341463 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 7.422 (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: 368 Temperature: 0.900000 Total energy: -597.797837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995871 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.001 local terms energy: -155.096358 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -588.323009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468722 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.001 local terms energy: -153.196400 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.347 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -582.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453806 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.000 local terms energy: -165.284581 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -573.762092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133563 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.017 local terms energy: -149.849264 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -560.925702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188096 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.241 local terms energy: -141.686559 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -559.510039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164503 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.001 local terms energy: -137.884980 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -47.232 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -549.544628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.005817 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.005 local terms energy: -136.660038 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -567.730809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.250446 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.576 local terms energy: -148.374493 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -486.810251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.810251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677277 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.215 local terms energy: -139.622771 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -470.818635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.818635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811612 (E_RNA) where: Base-Base interactions energy: -355.007 where: short stacking energy: -130.951 Base-Backbone interact. energy: 2.946 local terms energy: -119.749999 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -587.269408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506323 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -158.393064 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.325733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.325733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682894 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.001 local terms energy: -169.839154 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -579.760769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061277 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.935631 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -561.555313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907281 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.001 local terms energy: -139.854941 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.166 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -561.523678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630233 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.004 local terms energy: -145.020883 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -566.245785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624910 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.001 local terms energy: -149.160202 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.179 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -556.739608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224564 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.036 local terms energy: -139.542529 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -550.523462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015345 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.003 local terms energy: -146.232959 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -480.840552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.163084 (E_RNA) where: Base-Base interactions energy: -352.556 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.000 local terms energy: -130.607019 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.091 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -471.297341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.056429 (E_RNA) where: Base-Base interactions energy: -359.065 where: short stacking energy: -135.480 Base-Backbone interact. energy: 2.458 local terms energy: -116.448995 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 1.759 (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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -589.598675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748040 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.133 local terms energy: -164.360179 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -584.981662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110871 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -167.562270 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -585.794522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978281 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.004 local terms energy: -157.323885 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -50.566 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -566.058679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387128 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.002 local terms energy: -147.284137 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -48.753 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -569.260487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599932 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.412 local terms energy: -148.644856 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -566.994078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523830 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.001 local terms energy: -153.717081 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -566.326502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859093 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.134 local terms energy: -158.116437 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -540.089336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.089336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554647 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.012 local terms energy: -138.443657 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -47.065 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -436.589641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.589641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.401739 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.063 local terms energy: -120.714897 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -486.843441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.843441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.347435 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -136.866 Base-Backbone interact. energy: 0.831 local terms energy: -129.303521 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -596.990081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.990081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089298 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.010 local terms energy: -167.126547 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -586.363704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756947 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.006 local terms energy: -163.521226 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.208754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332728 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.430 local terms energy: -162.642581 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -566.607824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948452 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.002 local terms energy: -150.354319 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -47.678 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -566.076604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314612 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.280 local terms energy: -151.684293 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -561.478051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567287 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.508 local terms energy: -147.655089 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.718 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -549.713269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364882 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.001 local terms energy: -143.213303 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -478.066418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.066418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.210788 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -133.899 Base-Backbone interact. energy: 4.796 local terms energy: -122.686902 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -542.785501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156862 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.001 local terms energy: -138.470969 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -465.613370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.613370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379737 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.881 local terms energy: -115.662741 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -594.654297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778167 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.003 local terms energy: -165.447162 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -588.028769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113552 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.158 local terms energy: -162.205553 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.129 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.040677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515999 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.004 local terms energy: -168.807823 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.835 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -562.787804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011847 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -142.983255 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.878 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: 372 Temperature: 1.100000 Total energy: -571.508669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633778 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.000 local terms energy: -157.806396 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -578.189303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.189303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320065 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.290 local terms energy: -148.476710 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -549.319816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046856 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.004 local terms energy: -145.050402 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -47.176 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -496.388089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.388089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.401975 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.011 local terms energy: -122.925467 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -541.009820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.180559 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.001 local terms energy: -147.993885 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.526 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -483.765240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525478 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -139.158 Base-Backbone interact. energy: 1.726 local terms energy: -121.822647 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -602.485492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.485492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750440 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.001 local terms energy: -168.534508 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.605 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -597.124315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397002 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.002 local terms energy: -171.279748 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.504 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -581.157428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312854 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.041 local terms energy: -154.356893 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -47.824 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -586.242725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281848 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.166 local terms energy: -161.021584 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -565.484421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896366 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.002 local terms energy: -144.742763 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -558.641725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202664 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.005 local terms energy: -144.676153 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -554.397483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557330 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.007 local terms energy: -139.484709 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -557.165625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473053 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.000 local terms energy: -155.666658 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -464.576479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.576479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.215487 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -125.607 Base-Backbone interact. energy: 0.836 local terms energy: -130.592281 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -474.607882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.607882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.649935 (E_RNA) where: Base-Base interactions energy: -347.909 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.359 local terms energy: -133.381169 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -596.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301236 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.000 local terms energy: -157.530519 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -591.954906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204401 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.122 local terms energy: -163.568467 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -52.279 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -586.175270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463672 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.001 local terms energy: -155.139931 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -576.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996832 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -162.553590 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -572.263094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739471 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.241 local terms energy: -152.639422 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813518 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.002 local terms energy: -149.228573 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -546.042479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489184 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.003 local terms energy: -134.309384 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -562.979323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452636 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -154.224 Base-Backbone interact. energy: 1.731 local terms energy: -161.018293 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -491.725413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.725413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.485604 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -133.534 Base-Backbone interact. energy: 2.825 local terms energy: -129.907497 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 2.760 (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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -493.473136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.473136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.302597 (E_RNA) where: Base-Base interactions energy: -366.042 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.011 local terms energy: -129.249669 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -598.015255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063898 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.575 local terms energy: -173.878099 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -594.811246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928055 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.003 local terms energy: -156.270529 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -591.639240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723330 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.002 local terms energy: -169.643352 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.727 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.262093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472350 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.001 local terms energy: -155.803273 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -564.792716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.792716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348138 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.011 local terms energy: -157.658909 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -548.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250980 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.290 local terms energy: -138.459742 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -557.092264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286309 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.005 local terms energy: -140.605915 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -50.157 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -549.892375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759860 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.055 local terms energy: -147.283766 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -506.211122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.376201 (E_RNA) where: Base-Base interactions energy: -386.973 where: short stacking energy: -135.922 Base-Backbone interact. energy: 0.126 local terms energy: -119.529332 where: bonds (distance) C4'-P energy: -6.468 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -511.946956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.946956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325259 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.005 local terms energy: -129.744954 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.920 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -589.226096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512373 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.000 local terms energy: -166.579482 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -588.414413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582143 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.003 local terms energy: -164.216687 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -587.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647343 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.000 local terms energy: -163.496261 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.901 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -582.525385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907607 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.001 local terms energy: -168.380705 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -562.321714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630309 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.575 local terms energy: -149.942677 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -570.395371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587315 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -153.560322 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -551.867695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334909 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.043 local terms energy: -147.997149 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -541.484725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.814851 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.056 local terms energy: -141.401992 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -483.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.888245 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -133.206 Base-Backbone interact. energy: 0.384 local terms energy: -130.178866 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -39.176 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: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -510.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930863 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.001 local terms energy: -138.515834 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -592.832265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004345 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.146293 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -594.450080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677792 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.005 local terms energy: -164.221455 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -581.916809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385199 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -164.778383 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -52.500 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: 377 Temperature: 1.050000 Total energy: -578.833514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935466 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.173 local terms energy: -157.134239 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.838 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -575.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477990 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.010 local terms energy: -156.280168 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.513 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -559.377482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807828 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -155.928 Base-Backbone interact. energy: 0.495 local terms energy: -143.844855 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -561.458051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542259 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.044 local terms energy: -158.170023 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -568.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033608 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -152.868391 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.118 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -493.183650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.183650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815870 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -132.392 Base-Backbone interact. energy: -1.327 local terms energy: -130.774115 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.632 (S_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: 377 Temperature: 1.350000 Total energy: -493.801991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.801991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726602 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.002 local terms energy: -133.046619 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -44.075 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -592.753189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918859 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.003 local terms energy: -157.323817 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -593.747225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957211 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.852 local terms energy: -163.586624 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.455 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.299769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899311 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.574 local terms energy: -167.887424 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -52.360 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.507140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773198 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -153.989871 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -561.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396981 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.043 local terms energy: -141.744500 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -553.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122608 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.021 local terms energy: -146.802786 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573874 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -151.754 Base-Backbone interact. energy: 0.523 local terms energy: -143.556382 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -546.929441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.929441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524788 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.000 local terms energy: -148.888302 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -509.866204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081277 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.073 local terms energy: -122.235385 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -476.350967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.350967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.616840 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -138.318 Base-Backbone interact. energy: 0.928 local terms energy: -113.574064 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -586.932485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228892 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.008 local terms energy: -165.951131 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.176 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: 379 Temperature: 0.950000 Total energy: -588.611495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959148 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -161.674569 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.021232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.021232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202690 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.000 local terms energy: -166.249894 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -576.224763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688550 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.154 local terms energy: -158.399332 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -564.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595252 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.084 local terms energy: -152.745744 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -560.070580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275030 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.580 local terms energy: -152.570745 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -48.742 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -552.050271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597885 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.163 local terms energy: -141.223759 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -501.495475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967831 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -138.037 Base-Backbone interact. energy: -0.042 local terms energy: -135.843634 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 2.472 (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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -538.993211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587968 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.001 local terms energy: -145.664108 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.230 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: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -488.566960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.566960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.326138 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -131.686 Base-Backbone interact. energy: 2.100 local terms energy: -129.469657 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -38.632 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.815246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081084 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -168.638487 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -584.647759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704023 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.156 local terms energy: -156.915112 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -586.798623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174309 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.000 local terms energy: -157.125786 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.137 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -591.076104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.076104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117920 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -165.406251 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -585.202928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.202928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574703 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.005 local terms energy: -156.760965 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -565.342039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600581 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.240 local terms energy: -147.041169 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.722805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508641 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.004 local terms energy: -140.321388 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.711 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -499.981244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907759 (E_RNA) where: Base-Base interactions energy: -364.877 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.046 local terms energy: -136.985150 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -39.492 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -549.345553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213961 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.005 local terms energy: -151.565154 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -491.190660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.146308 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -142.823 Base-Backbone interact. energy: -1.264 local terms energy: -123.703600 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -602.207889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.207889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462297 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.168 local terms energy: -169.379085 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.685 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -584.774720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.948016 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -147.964253 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -49.513 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -579.443073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548392 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.211 local terms energy: -155.167298 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -587.081306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278582 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.003 local terms energy: -159.466649 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.587 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: 381 Temperature: 1.100000 Total energy: -569.472213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021768 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -148.668912 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -565.511993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632929 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.281 local terms energy: -150.735143 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -554.832175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.832175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072025 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.005 local terms energy: -146.911619 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -545.447905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.447905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.704436 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.002 local terms energy: -136.121605 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -486.082294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.082294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.367332 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.015 local terms energy: -129.153387 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -488.552596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.640995 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -139.748 Base-Backbone interact. energy: 2.680 local terms energy: -124.783264 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -39.965 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -590.103154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255106 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.788416 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.065380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388903 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.043 local terms energy: -159.898446 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.304 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.904364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115788 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.000 local terms energy: -164.789861 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -576.293829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714828 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.000 local terms energy: -155.095131 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.866 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -574.307755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.444454 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.247 local terms energy: -152.683771 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525488 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.005 local terms energy: -158.263705 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -556.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774838 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.000 local terms energy: -147.252296 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.223 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -539.298007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.298007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.490906 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.010 local terms energy: -140.632464 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -484.156207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.156207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.806772 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -134.961 Base-Backbone interact. energy: 2.768 local terms energy: -129.314772 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -39.197 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -475.149547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.149547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750243 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.003 local terms energy: -130.533564 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -36.773 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -595.012730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289641 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.641478 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.576 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -585.730534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966429 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.000 local terms energy: -158.826862 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -583.733900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206961 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.122 local terms energy: -160.556212 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -573.133825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437802 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.000 local terms energy: -159.308292 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.195 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: 383 Temperature: 1.100000 Total energy: -566.467229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.467229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722968 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.156 local terms energy: -156.502214 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -558.043912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206060 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.000 local terms energy: -147.481936 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -559.140011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589405 (E_RNA) where: Base-Base interactions energy: -402.782 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.019 local terms energy: -157.753011 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -537.003788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283227 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.004 local terms energy: -133.192069 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -467.555615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.555615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150099 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -127.659 Base-Backbone interact. energy: 0.930 local terms energy: -134.547237 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 6.594 (S_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: 383 Temperature: 1.350000 Total energy: -481.754626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.754626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.225221 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.005 local terms energy: -137.730321 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -592.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832384 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.005 local terms energy: -154.045277 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -581.667351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866723 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.962920 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -579.221867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327420 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -155.025180 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -572.312253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634479 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.012 local terms energy: -152.785869 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.229690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934354 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -151.740268 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -559.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689369 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.043 local terms energy: -145.463797 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -542.905571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395131 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -141.520988 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -45.704 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -543.001129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608766 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.003 local terms energy: -141.160946 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -502.474809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.903154 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.014 local terms energy: -131.575300 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -492.235897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.270171 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -139.351 Base-Backbone interact. energy: 0.947 local terms energy: -123.775283 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.925058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.105065 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.001 local terms energy: -166.181409 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -594.050555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353286 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.000 local terms energy: -161.708930 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -48.842 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -589.966154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204589 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.002 local terms energy: -159.902787 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -579.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989618 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.002 local terms energy: -156.590611 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -570.053959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.742370 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.000 local terms energy: -152.028567 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -557.738064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261380 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.001 local terms energy: -155.805650 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -548.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907631 (E_RNA) where: Base-Base interactions energy: -401.378 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.004 local terms energy: -149.233516 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -553.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729981 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.219 local terms energy: -152.078941 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -486.207698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834659 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.087 local terms energy: -122.934432 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -482.565364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.565364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.089385 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.775 local terms energy: -123.550350 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -595.205223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.205223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443572 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.122 local terms energy: -163.568729 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -590.020784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.020784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168592 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.001 local terms energy: -160.929460 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -594.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705090 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.000 local terms energy: -169.382711 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.316716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575001 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.001 local terms energy: -154.071221 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.147015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.147015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601734 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -159.328873 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.946 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -558.109501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496828 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.002 local terms energy: -152.677820 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -561.173049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495666 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.266 local terms energy: -148.688075 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.548 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -546.386719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784994 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.211 local terms energy: -152.630011 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -498.027756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883832 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.013 local terms energy: -131.712973 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -480.684271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.651862 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.157 local terms energy: -122.768536 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -40.247 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -595.672350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965531 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.003 local terms energy: -161.955368 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.254769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732331 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -161.732070 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.230 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -589.367536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502426 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.290 local terms energy: -164.405812 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259902 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.614 local terms energy: -163.151862 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.238 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.488704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.993419 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.045 local terms energy: -152.258531 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.790849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932103 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.078015 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -552.614438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289428 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.002 local terms energy: -140.964805 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.623 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: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -486.292214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.292214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930437 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.175 local terms energy: -123.925166 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -543.636662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380499 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.001 local terms energy: -151.350552 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.602298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.820286 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.593 local terms energy: -137.314189 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -592.973520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275187 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.236265 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.876 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: 388 Temperature: 0.950000 Total energy: -592.748559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595357 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.240 local terms energy: -170.311874 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.179891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324823 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.001 local terms energy: -162.109271 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.812860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.159668 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.001 local terms energy: -147.312070 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -573.526609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812318 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.003 local terms energy: -153.870099 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.899 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: 388 Temperature: 1.150000 Total energy: -562.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125876 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.001 local terms energy: -155.309805 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -502.874935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.874935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.764444 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.019 local terms energy: -138.265836 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -545.584568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951612 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.190 local terms energy: -145.992205 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -47.556 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -548.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514786 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.282 local terms energy: -137.930018 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -464.313675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.313675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.265580 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -132.448 Base-Backbone interact. energy: 0.323 local terms energy: -114.947217 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -592.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719192 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.000 local terms energy: -161.710778 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.550723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996708 (E_RNA) where: Base-Base interactions energy: -440.533 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.007 local terms energy: -155.455759 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -582.218792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.421533 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -151.180094 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -577.727795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.727795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765387 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.012 local terms energy: -150.749210 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.694 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -572.305461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454289 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.041 local terms energy: -160.687829 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -572.247632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418249 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.009 local terms energy: -153.715698 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -501.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.186039 (E_RNA) where: Base-Base interactions energy: -369.041 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.011 local terms energy: -134.134717 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.412 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: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -552.306490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494893 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.002 local terms energy: -143.343957 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -524.492806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.659455 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.002 local terms energy: -135.560835 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -483.742780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.742780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581202 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -128.975 Base-Backbone interact. energy: 0.543 local terms energy: -130.319096 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -595.295420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.463019 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.002 local terms energy: -159.180368 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -592.465384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892886 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.001 local terms energy: -173.582644 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -51.011 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -580.227687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756450 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.292 local terms energy: -161.776414 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.338 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -572.930943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244586 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.165 local terms energy: -152.070046 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -48.008 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: 390 Temperature: 1.100000 Total energy: -562.497145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.927539 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.001 local terms energy: -147.547329 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -565.834429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067172 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.000 local terms energy: -156.012799 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -553.306458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.306458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740649 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.040077 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -512.551849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.551849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118344 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.027 local terms energy: -130.363681 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -498.825357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006002 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -135.473 Base-Backbone interact. energy: 1.145 local terms energy: -133.271377 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -511.844254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.304192 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.004 local terms energy: -122.546941 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -44.211 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.278010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361753 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.041 local terms energy: -162.254964 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -593.658488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.658488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902756 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.043 local terms energy: -164.594291 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -583.623443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961354 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.004 local terms energy: -161.632902 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.347 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: 391 Temperature: 1.050000 Total energy: -576.134554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233402 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.005 local terms energy: -157.124688 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -47.362 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -565.740713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929799 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.125 local terms energy: -152.599435 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -562.157502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.018813 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.011 local terms energy: -155.916197 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.522 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -565.268738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358866 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.002 local terms energy: -151.579481 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -49.071 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -489.232599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521888 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -133.550 Base-Backbone interact. energy: -0.251 local terms energy: -131.115908 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -38.409 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -497.457916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.244075 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.091 local terms energy: -130.835970 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -496.613413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.613413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.013574 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.054 local terms energy: -113.980514 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -595.262956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420398 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.002 local terms energy: -162.406618 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.157 (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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -586.334957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642714 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -158.407322 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.699 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: 392 Temperature: 1.000000 Total energy: -584.494440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950421 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.015 local terms energy: -156.677189 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.271 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -570.953326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363967 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.002 local terms energy: -154.109111 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -49.955 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -575.592284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208449 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.003 local terms energy: -150.272084 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -47.968 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -563.472965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244784 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.002 local terms energy: -157.311946 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.876 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -558.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360647 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -151.680 Base-Backbone interact. energy: 0.856 local terms energy: -153.262751 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -494.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.408363 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.283 local terms energy: -128.975331 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -499.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928502 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.484 local terms energy: -139.223266 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -494.597471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.604561 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.045 local terms energy: -127.107674 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -599.047172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170039 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.041 local terms energy: -169.537876 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -594.894834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161996 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.000 local terms energy: -162.371806 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.267 (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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -587.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355353 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.213 local terms energy: -155.991190 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114693 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.015 local terms energy: -158.936321 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.190 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -570.554251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890197 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.045 local terms energy: -143.127580 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -49.408 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: 393 Temperature: 1.150000 Total energy: -562.168947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756430 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.041 local terms energy: -154.647502 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.167 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -552.255958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815242 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.591 local terms energy: -146.080702 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -484.081914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.777916 (E_RNA) where: Base-Base interactions energy: -369.335 where: short stacking energy: -138.392 Base-Backbone interact. energy: -0.413 local terms energy: -116.029410 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -35.414 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -475.386189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531086 (E_RNA) where: Base-Base interactions energy: -344.769 where: short stacking energy: -128.149 Base-Backbone interact. energy: 0.834 local terms energy: -134.595746 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -478.189287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.189287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.594092 (E_RNA) where: Base-Base interactions energy: -356.841 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.186 local terms energy: -125.567976 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -596.013194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262476 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.002 local terms energy: -170.937678 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -587.465228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779096 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.041 local terms energy: -162.771929 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -586.416859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629948 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -161.354518 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.740 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -575.503441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617943 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.044 local terms energy: -159.854729 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.229613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733072 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.000 local terms energy: -157.417666 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -560.693398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074609 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.003 local terms energy: -148.474295 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -557.575822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.575822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877588 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.000 local terms energy: -146.883896 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -497.162575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.162575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.325916 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -138.132 Base-Backbone interact. energy: -1.118 local terms energy: -122.998632 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -474.507426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.628257 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -128.920 Base-Backbone interact. energy: 1.476 local terms energy: -136.279580 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -469.655921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.655921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.292565 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.081 local terms energy: -119.143380 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -594.142675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607861 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.122 local terms energy: -154.747099 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.392 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -591.115719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275611 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -170.721583 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -578.041928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.199417 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -147.499679 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -578.993328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487051 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.000 local terms energy: -166.607615 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.478662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655386 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.003 local terms energy: -160.593648 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -566.659684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013441 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.001 local terms energy: -151.834203 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -549.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340767 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.195 local terms energy: -140.819916 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -494.500616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.577460 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.290 local terms energy: -125.838928 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.071 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -481.867155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591333 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -134.211 Base-Backbone interact. energy: 3.289 local terms energy: -120.829789 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -457.336495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.336495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.630256 (E_RNA) where: Base-Base interactions energy: -337.193 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.133 local terms energy: -124.304313 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.155489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.155489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512225 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.076 local terms energy: -170.373252 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -588.965976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026937 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.283 local terms energy: -164.875627 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.299 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -590.846794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262907 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.041 local terms energy: -162.791795 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -574.610743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311885 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.021 local terms energy: -161.126928 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.734 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -577.365563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598641 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -150.488417 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.184 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: 396 Temperature: 1.150000 Total energy: -571.016420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318635 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.122 local terms energy: -156.067971 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -504.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.982336 (E_RNA) where: Base-Base interactions energy: -377.036 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.786 local terms energy: -130.160443 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -542.769868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.729368 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.791 local terms energy: -142.730328 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -463.993475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.993475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532535 (E_RNA) where: Base-Base interactions energy: -353.631 where: short stacking energy: -133.495 Base-Backbone interact. energy: 0.039 local terms energy: -111.940789 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -487.974985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.639493 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -122.037 Base-Backbone interact. energy: 0.547 local terms energy: -127.547423 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -598.095442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180397 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.917156 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.635 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -597.189749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398949 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.575 local terms energy: -156.672051 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.380 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -588.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413796 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.047 local terms energy: -162.192900 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -575.804267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081502 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.170 local terms energy: -154.882386 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -571.665804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861407 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -153.543 Base-Backbone interact. energy: 0.581 local terms energy: -161.827542 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -572.362378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485598 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.594 local terms energy: -164.406590 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.458 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -523.624267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.624267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.317243 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.154 local terms energy: -139.109051 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -44.791 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -549.167568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635590 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.033 local terms energy: -146.518729 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -481.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.218959 (E_RNA) where: Base-Base interactions energy: -350.553 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.442 local terms energy: -132.224144 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -497.074604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.074604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.850757 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.662 local terms energy: -130.845435 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -38.799 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -597.463896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751644 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.002 local terms energy: -173.560516 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.847118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003546 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.002 local terms energy: -162.088999 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -590.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398579 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.001 local terms energy: -165.194817 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.792 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -570.445282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.531338 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.005 local terms energy: -154.659234 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.225 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -571.981745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324276 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.045 local terms energy: -154.773172 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -560.540488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062425 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.040 local terms energy: -155.125614 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.990 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -560.925559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713830 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.002 local terms energy: -156.645198 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.569 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -510.605893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.605893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.866134 (E_RNA) where: Base-Base interactions energy: -383.490 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.139 local terms energy: -129.237193 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -498.621148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313489 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -138.358 Base-Backbone interact. energy: 2.736 local terms energy: -128.360592 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -483.835752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.835752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957342 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -123.931 Base-Backbone interact. energy: 1.604 local terms energy: -126.861998 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.884302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.168301 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.000 local terms energy: -175.638270 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -49.705 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -588.548067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735858 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.001 local terms energy: -158.387353 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -586.968841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179961 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.165 local terms energy: -156.590716 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.544 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -574.358072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549221 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.016 local terms energy: -147.703240 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -569.243398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118189 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.008 local terms energy: -153.408948 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -560.814145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093128 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.158 local terms energy: -147.735094 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.446 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -561.567634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974754 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.004 local terms energy: -144.252854 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -512.521189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.521189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136750 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -143.220 Base-Backbone interact. energy: 8.511 local terms energy: -132.097892 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -508.553462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.553462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.859013 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.028 local terms energy: -123.788390 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -459.658163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.658163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.794942 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -129.947 Base-Backbone interact. energy: -0.301 local terms energy: -119.418676 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.130811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.130811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194371 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.004 local terms energy: -168.148100 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.973618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104562 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.544996 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -575.443975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862922 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.241 local terms energy: -153.026478 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -587.820767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892760 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.041 local terms energy: -161.585150 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -565.452320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834735 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.006 local terms energy: -147.310545 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -561.014116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235028 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.002 local terms energy: -141.520583 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.823378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010249 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.018 local terms energy: -150.940610 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -509.185058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981161 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -139.681 Base-Backbone interact. energy: 3.460 local terms energy: -127.466372 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -41.756 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -526.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699559 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.454 local terms energy: -140.381865 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -43.638 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -456.906142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.906142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.136398 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -121.028 Base-Backbone interact. energy: -0.362 local terms energy: -109.599755 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.248171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495770 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.289 local terms energy: -166.426216 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -51.292 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -586.126917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417520 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.042 local terms energy: -160.795768 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.950 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.821821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246104 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.004 local terms energy: -157.954315 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.408855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.408855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027058 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.005 local terms energy: -165.395986 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -577.394017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668388 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.588 local terms energy: -151.289315 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -584.321604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.796379 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.000 local terms energy: -166.363135 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -557.561880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.990772 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.836 local terms energy: -144.357740 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -517.951141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.951141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512482 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.361 local terms energy: -141.818260 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -520.341072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408098 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -143.212 Base-Backbone interact. energy: 0.423 local terms energy: -143.853289 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -457.413243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.413243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.421581 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.176 local terms energy: -126.352313 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.616 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -593.278790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333679 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.000 local terms energy: -158.359290 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.907815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991463 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.002 local terms energy: -164.335755 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -583.161178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529868 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.044 local terms energy: -157.834936 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -551.642738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174378 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.002 local terms energy: -145.814209 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.032851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378103 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.000 local terms energy: -158.292469 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -565.707840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975900 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.001 local terms energy: -148.863327 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -560.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420378 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.123 local terms energy: -145.441166 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.064 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -517.191914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.191914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.165960 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.001 local terms energy: -135.105898 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.974 (S_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: 402 Temperature: 1.300000 Total energy: -480.053320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.053320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.895716 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.607 local terms energy: -135.670944 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -489.587699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.587699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.957727 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -141.992 Base-Backbone interact. energy: 3.632 local terms energy: -131.386830 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 5.370 (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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -589.940869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414526 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.043 local terms energy: -162.010698 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -48.084 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: 403 Temperature: 0.950000 Total energy: -592.013422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202164 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.025 local terms energy: -164.345693 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.546 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -584.188633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.264087 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.044 local terms energy: -161.731585 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -577.703789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848803 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.000 local terms energy: -159.651882 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -572.721055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.721055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030739 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.214 local terms energy: -155.333439 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.999 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -571.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191859 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.529150 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.550 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -560.302425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685205 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.010 local terms energy: -156.753744 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -528.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778487 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.280 local terms energy: -133.742613 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -46.084 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -457.814680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.814680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.364421 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.090 local terms energy: -136.505089 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -479.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.111402 (E_RNA) where: Base-Base interactions energy: -361.564 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.361 local terms energy: -121.186481 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -595.090583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289018 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.015 local terms energy: -165.919085 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -589.409838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603715 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.001 local terms energy: -162.771440 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -577.660812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823342 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.137 local terms energy: -153.509183 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -580.523401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779546 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.010 local terms energy: -171.935322 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.033 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -566.091931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.447675 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.002 local terms energy: -146.802068 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -557.621840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040967 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.019 local terms energy: -151.183069 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.118 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -552.950824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672772 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.760 local terms energy: -139.192608 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -535.961891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515533 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.009 local terms energy: -136.369084 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -502.016925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.016925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.898241 (E_RNA) where: Base-Base interactions energy: -373.071 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.269 local terms energy: -129.558356 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -37.460 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -465.728958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909035 (E_RNA) where: Base-Base interactions energy: -348.424 where: short stacking energy: -123.614 Base-Backbone interact. energy: 0.169 local terms energy: -120.654202 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -37.891 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -594.167501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567292 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.051 local terms energy: -165.601025 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -590.641043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762831 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -167.112309 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -576.893113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218856 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.002 local terms energy: -156.936919 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.299 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -574.680774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236858 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.001 local terms energy: -156.723354 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -577.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310415 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.013 local terms energy: -161.922102 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -52.074 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -568.887595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437846 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.122 local terms energy: -149.154241 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -553.262057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546865 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.000 local terms energy: -147.342692 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -550.128098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.669095 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.049 local terms energy: -145.470539 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -507.960210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.960210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370208 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -134.843 Base-Backbone interact. energy: 1.139 local terms energy: -133.494899 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -41.662 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -486.420941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.420941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.238096 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -131.600 Base-Backbone interact. energy: 0.363 local terms energy: -130.508838 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615396 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.245 local terms energy: -167.877203 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.836546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007402 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.167 local terms energy: -159.717705 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461832 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.175 local terms energy: -161.035792 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -576.275155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.275155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639260 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.004 local terms energy: -162.532012 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -565.740240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207565 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.291 local terms energy: -157.305795 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -571.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846178 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.007 local terms energy: -157.617079 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -539.030333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.030333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.490649 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.215 local terms energy: -150.519717 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -538.563901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108091 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.014 local terms energy: -133.663939 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -500.829744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.629626 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -131.116 Base-Backbone interact. energy: 0.307 local terms energy: -136.532044 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -494.168042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710882 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -132.545 Base-Backbone interact. energy: 0.799 local terms energy: -137.846561 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -592.616069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750770 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.634 local terms energy: -165.765648 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -579.453709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789782 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.293 local terms energy: -163.259751 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -596.593129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791571 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -165.685770 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -579.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874186 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.001 local terms energy: -161.005710 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.035438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142674 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.000 local terms energy: -154.426003 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -564.895001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.190990 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.332 local terms energy: -139.566314 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.015524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.439653 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.002 local terms energy: -141.288509 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -50.300 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -550.524282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855718 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.009 local terms energy: -139.950413 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.331 (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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -484.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.953455 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.007 local terms energy: -130.714591 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -492.898320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.898320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.574211 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -136.118 Base-Backbone interact. energy: 2.469 local terms energy: -128.085673 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -598.694240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956309 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.042 local terms energy: -161.238062 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -49.480 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.505157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556923 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -165.746723 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -579.168044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309408 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.001 local terms energy: -157.063086 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -579.430579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555608 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.000 local terms energy: -156.378023 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.990 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -565.984661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098528 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.002 local terms energy: -154.513953 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.136212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.136212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574844 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.252 local terms energy: -145.161862 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -544.662625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.662625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149636 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.002 local terms energy: -137.383430 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -46.469 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -552.332995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748046 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.160 local terms energy: -146.887664 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -47.931 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -460.537102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.205463 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.519 local terms energy: -123.617353 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 5.668 (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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -485.715712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.715712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723623 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -132.724 Base-Backbone interact. energy: 0.766 local terms energy: -122.873678 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -595.503324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.761971 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.041 local terms energy: -172.367769 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.731 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -584.096237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263322 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.001 local terms energy: -154.047838 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -590.253381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308274 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.001 local terms energy: -162.352193 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.346718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643112 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -152.395808 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -577.124421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.524519 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.000 local terms energy: -154.635108 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -548.669060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751498 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.003 local terms energy: -141.023327 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.202 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -553.901986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.901986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.180879 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.001 local terms energy: -144.865736 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -547.253823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683804 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.404 local terms energy: -143.162815 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -478.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.136524 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.725 local terms energy: -126.070145 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -470.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.443408 (E_RNA) where: Base-Base interactions energy: -352.818 where: short stacking energy: -129.375 Base-Backbone interact. energy: 0.861 local terms energy: -119.486770 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -601.063658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689023 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.003 local terms energy: -173.276914 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.214 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -593.498003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741898 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.000 local terms energy: -167.674549 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -583.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422874 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.157 local terms energy: -157.787112 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -586.656474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811429 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.000 local terms energy: -163.056804 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.762 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -572.849880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.849880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005754 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.000 local terms energy: -154.831334 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -553.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287060 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.001 local terms energy: -143.826231 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -565.507860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706969 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.043 local terms energy: -149.340432 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -544.999033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482600 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.709 local terms energy: -151.016545 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.230 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: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -486.478164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.478164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152419 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.337 local terms energy: -125.339487 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -475.236939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483314 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -136.135 Base-Backbone interact. energy: 2.000 local terms energy: -118.748370 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -602.712609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896946 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.001 local terms energy: -158.085940 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -587.558497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695210 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.239 local terms energy: -156.539693 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.761 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -590.502294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022114 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.123 local terms energy: -163.748291 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -583.242212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559307 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.002 local terms energy: -157.705472 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -559.757028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.205050 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.012 local terms energy: -148.197746 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.389 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: 411 Temperature: 1.150000 Total energy: -563.956485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842569 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -159.611 Base-Backbone interact. energy: 1.139 local terms energy: -156.651596 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -542.350341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568080 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.090 local terms energy: -136.656352 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -555.128277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867097 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -147.964702 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -487.989826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.698322 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -141.806 Base-Backbone interact. energy: 1.457 local terms energy: -119.727369 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 1.708 (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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -474.735625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.735625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.033565 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -133.309 Base-Backbone interact. energy: 0.069 local terms energy: -110.469673 where: bonds (distance) C4'-P energy: -5.842 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -39.598 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -596.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543690 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.004 local terms energy: -165.137058 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -587.684318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070978 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.152649 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.175 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -586.042137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460749 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -171.608 Base-Backbone interact. energy: 0.963 local terms energy: -160.045142 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.616 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -580.048644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368853 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -159.643366 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -568.969252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678205 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.005 local terms energy: -153.476832 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.105 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -562.003343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517106 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.000 local terms energy: -155.519470 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -48.420 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -560.035184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786555 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.000 local terms energy: -158.282053 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -546.741616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.046390 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.005 local terms energy: -144.996402 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -498.402555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.308292 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -129.110 Base-Backbone interact. energy: 1.022 local terms energy: -140.295458 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -489.217075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.217075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.053559 (E_RNA) where: Base-Base interactions energy: -361.668 where: short stacking energy: -131.618 Base-Backbone interact. energy: 2.288 local terms energy: -131.673977 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -596.737416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062147 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.132 local terms energy: -166.368407 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -596.921824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985658 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -164.573495 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.971300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300713 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.000 local terms energy: -168.649005 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -50.219 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: 413 Temperature: 1.050000 Total energy: -567.097292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459791 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.002 local terms energy: -150.857649 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -573.164669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740157 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.002 local terms energy: -155.096760 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -584.830478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955066 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.239 local terms energy: -157.861119 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -555.814606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674212 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.002 local terms energy: -158.370852 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.367 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: 413 Temperature: 1.250000 Total energy: -553.318454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532862 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.578 local terms energy: -149.190623 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -492.694226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928199 (E_RNA) where: Base-Base interactions energy: -362.665 where: short stacking energy: -134.436 Base-Backbone interact. energy: -0.196 local terms energy: -131.066609 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -468.644575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.644575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.536825 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -134.040 Base-Backbone interact. energy: 2.541 local terms energy: -110.716818 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -595.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.940759 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.006 local terms energy: -160.736426 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -595.192295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470068 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.579 local terms energy: -173.505572 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -50.851 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705480 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.289 local terms energy: -157.510946 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.127 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -580.053501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448814 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.000 local terms energy: -160.680667 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.855 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.144169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275283 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.001 local terms energy: -149.280964 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.219674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516807 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.006 local terms energy: -155.005000 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -47.633 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -550.813106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291187 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.630 local terms energy: -146.212530 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -547.616997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044341 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.001 local terms energy: -150.905505 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -470.333597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.333597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.260417 (E_RNA) where: Base-Base interactions energy: -351.561 where: short stacking energy: -137.046 Base-Backbone interact. energy: 2.309 local terms energy: -123.009020 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -38.620 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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -448.476141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874742 (E_RNA) where: Base-Base interactions energy: -335.915 where: short stacking energy: -124.218 Base-Backbone interact. energy: 0.249 local terms energy: -115.208252 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -593.737612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861659 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.001 local terms energy: -157.993250 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -590.202033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319397 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.269733 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -584.759715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070358 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.002 local terms energy: -161.026591 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.758 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -583.386925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988846 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.004 local terms energy: -169.514460 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -577.545919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881681 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.044 local terms energy: -163.848503 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.510 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: 415 Temperature: 1.150000 Total energy: -575.671687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264943 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.559 local terms energy: -156.089451 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -52.432 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -558.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236662 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.001 local terms energy: -145.376105 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.152 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -550.392801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892041 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -141.520424 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.833 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -485.972918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.491834 (E_RNA) where: Base-Base interactions energy: -357.424 where: short stacking energy: -131.939 Base-Backbone interact. energy: 1.272 local terms energy: -132.340047 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -35.947 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -462.262728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.262728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496042 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.072 local terms energy: -120.018734 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -591.851141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019679 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.156 local terms energy: -160.506961 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.195 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -588.826580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288484 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.319 local terms energy: -160.198588 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106845 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.006 local terms energy: -162.978631 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.016 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -570.399613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744189 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.125 local terms energy: -157.376759 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -562.530849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843614 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.004 local terms energy: -147.421636 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -562.735794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.857377 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.004 local terms energy: -142.431899 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -565.176584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418860 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.042 local terms energy: -146.634939 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -532.868237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201882 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.283 local terms energy: -127.283421 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -478.461238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.001205 (E_RNA) where: Base-Base interactions energy: -355.757 where: short stacking energy: -126.210 Base-Backbone interact. energy: 0.571 local terms energy: -126.814803 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -462.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.147824 (E_RNA) where: Base-Base interactions energy: -340.462 where: short stacking energy: -129.779 Base-Backbone interact. energy: 1.694 local terms energy: -126.380371 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -595.372940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416800 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.000 local terms energy: -166.939651 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669884 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.412 local terms energy: -169.552193 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.484 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -577.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064008 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.588278 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -575.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603398 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.030 local terms energy: -151.269987 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -569.305083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470736 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.004 local terms energy: -150.710177 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -567.556177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.556177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000965 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.005 local terms energy: -149.466380 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.788 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -549.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203414 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.123 local terms energy: -141.075382 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.716858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.944811 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.002 local terms energy: -147.267461 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -480.279370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.142587 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -131.196 Base-Backbone interact. energy: 0.376 local terms energy: -117.657300 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -477.501757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.501757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391911 (E_RNA) where: Base-Base interactions energy: -354.753 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.587 local terms energy: -125.052059 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -604.783944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033946 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.003 local terms energy: -167.352325 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -583.419385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.701122 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.042 local terms energy: -162.274977 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.088 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -579.426039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721330 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -161.457 Base-Backbone interact. energy: 1.161 local terms energy: -161.732417 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.762 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -574.123505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483928 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.001 local terms energy: -151.725797 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -577.302388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602395 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.013 local terms energy: -154.630866 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -558.573647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.573647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911908 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.001 local terms energy: -149.885538 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -559.174428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622081 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.002 local terms energy: -145.600446 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -543.520260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.520260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.148750 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.005 local terms energy: -144.783410 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -486.776122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.776122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763034 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -135.885 Base-Backbone interact. energy: 3.154 local terms energy: -126.056296 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -489.120358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.048624 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -132.925 Base-Backbone interact. energy: -1.145 local terms energy: -123.122297 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -593.449415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515783 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.000 local terms energy: -157.138742 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -50.428 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -591.290524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546658 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.002 local terms energy: -164.760290 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.522 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -577.729500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863481 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.213 local terms energy: -159.327251 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -582.143906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282945 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -158.859097 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -561.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013844 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.001 local terms energy: -151.771297 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.707640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243785 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.292 local terms energy: -151.361134 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.495 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -550.774839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309826 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.029 local terms energy: -146.524869 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -499.394776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548320 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.554 local terms energy: -133.503482 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.154 (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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -540.251942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.251942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472298 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.266 local terms energy: -126.035933 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -47.037 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -476.497330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.497330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.490208 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -134.001 Base-Backbone interact. energy: 0.574 local terms energy: -116.877296 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.927043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244393 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.211 local terms energy: -164.660851 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -52.164 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -590.536543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609573 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.439874 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -586.038260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314954 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.172 local terms energy: -162.820982 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.923 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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.633515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942123 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -162.499864 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.747 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -567.275659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403433 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -149.617774 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.831649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.831649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988578 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.625268 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -556.940733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120132 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.002 local terms energy: -150.324618 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -491.144764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.923781 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -133.507 Base-Backbone interact. energy: 0.769 local terms energy: -133.583658 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.855 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -546.970263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839934 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.004 local terms energy: -136.546188 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -477.656918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.656918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673022 (E_RNA) where: Base-Base interactions energy: -359.934 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.446 local terms energy: -118.293163 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.381 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)