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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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/H219-1a004528/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H219-1a004528/inputs/seq.fa: 2 curr_seq: _UCCCCGAUUCCCUGCCCCAUC_ curr_seq: _GAUGGGGCAGGGAAUCGGGGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCCCCGAUUCCCUGCCCCAUC chainId: B, chainSeq: GAUGGGGCAGGGAAUCGGGGA 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: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050287 (E_RNA) where: Base-Base interactions energy: -3.921 where: short stacking energy: -3.921 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: 757.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 70.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -410.449827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.804579 (E_RNA) where: Base-Base interactions energy: -292.243 where: short stacking energy: -105.047 Base-Backbone interact. energy: 0.839 local terms energy: -125.379381 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -296.149261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.149261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.853380 (E_RNA) where: Base-Base interactions energy: -212.733 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.318 local terms energy: -105.370045 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 21.704 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -321.675180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.675180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.100629 (E_RNA) where: Base-Base interactions energy: -219.299 where: short stacking energy: -72.004 Base-Backbone interact. energy: -0.286 local terms energy: -115.515723 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 13.425 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -360.175448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596082 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.011 local terms energy: -107.697664 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -331.550373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.550373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.267556 (E_RNA) where: Base-Base interactions energy: -241.202 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.423 local terms energy: -109.698366 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 18.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.010316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.010316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042910 (E_RNA) where: Base-Base interactions energy: -259.156 where: short stacking energy: -96.755 Base-Backbone interact. energy: 3.539 local terms energy: -93.066296 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 13.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -337.908508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.908508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.981079 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.143 local terms energy: -99.545352 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -370.119261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.119261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.636314 (E_RNA) where: Base-Base interactions energy: -278.590 where: short stacking energy: -85.444 Base-Backbone interact. energy: -0.231 local terms energy: -95.816161 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -448.776396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.776396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.358343 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.365 local terms energy: -103.387418 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 4.582 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.148423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.148423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.561658 (E_RNA) where: Base-Base interactions energy: -188.471 where: short stacking energy: -57.486 Base-Backbone interact. energy: -0.831 local terms energy: -72.830045 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: 2.270 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 16.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -458.962046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.127477 (E_RNA) where: Base-Base interactions energy: -344.276 where: short stacking energy: -127.016 Base-Backbone interact. energy: 1.587 local terms energy: -123.438492 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 7.165 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -404.505495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.505495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.341401 (E_RNA) where: Base-Base interactions energy: -306.109 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.298 local terms energy: -105.262900 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -329.167603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.167603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.533386 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.092 local terms energy: -105.669195 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 20.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -351.302552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.302552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.067965 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.114 local terms energy: -104.934651 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 9.765 (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: 3 Temperature: 1.100000 Total energy: -323.778750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.778750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.689744 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.147 local terms energy: -101.135994 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 14.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -371.058329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.058329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.069898 (E_RNA) where: Base-Base interactions energy: -269.814 where: short stacking energy: -103.989 Base-Backbone interact. energy: -1.275 local terms energy: -116.453334 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -370.049912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.049912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013509 (E_RNA) where: Base-Base interactions energy: -286.902 where: short stacking energy: -117.242 Base-Backbone interact. energy: 0.362 local terms energy: -103.472831 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 19.964 (S_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: 3 Temperature: 1.250000 Total energy: -464.716950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.716950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.330467 (E_RNA) where: Base-Base interactions energy: -356.485 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.062 local terms energy: -109.782921 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -310.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819584 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -92.863 Base-Backbone interact. energy: 0.351 local terms energy: -80.496744 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -308.864501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.864501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.856858 (E_RNA) where: Base-Base interactions energy: -256.794 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.530 local terms energy: -65.533080 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -496.290899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.290899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.089739 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.293 local terms energy: -123.937787 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -430.299968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.299968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.394038 (E_RNA) where: Base-Base interactions energy: -310.742 where: short stacking energy: -103.677 Base-Backbone interact. energy: -0.498 local terms energy: -123.444683 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -372.905145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.905145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.790272 (E_RNA) where: Base-Base interactions energy: -275.658 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.067 local terms energy: -110.064920 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 12.885 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -382.635163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.635163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.433432 (E_RNA) where: Base-Base interactions energy: -291.123 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.635 local terms energy: -103.421530 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -402.808013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.808013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.947473 (E_RNA) where: Base-Base interactions energy: -300.857 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.585 local terms energy: -111.505828 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -25.212 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -354.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.207580 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.656 local terms energy: -98.867412 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -481.852042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.119296 (E_RNA) where: Base-Base interactions energy: -366.771 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.802 local terms energy: -118.079867 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -389.124571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.124571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.809871 (E_RNA) where: Base-Base interactions energy: -307.439 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.204 local terms energy: -93.166551 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -367.660696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.660696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443834 (E_RNA) where: Base-Base interactions energy: -286.000 where: short stacking energy: -111.274 Base-Backbone interact. energy: 3.111 local terms energy: -107.431635 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 21.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -272.828962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.828962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.090290 (E_RNA) where: Base-Base interactions energy: -203.093 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.149 local terms energy: -93.848438 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 24.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -509.477929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.477929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.156111 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -121.875 Base-Backbone interact. energy: -0.002 local terms energy: -129.333712 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -424.258591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.258591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.483638 (E_RNA) where: Base-Base interactions energy: -314.596 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.480 local terms energy: -115.408119 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 6.225 (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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -365.029137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.554784 (E_RNA) where: Base-Base interactions energy: -281.419 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.511 local terms energy: -98.923058 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 15.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.335024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.335024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.521877 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -123.713 Base-Backbone interact. energy: -0.949 local terms energy: -117.208027 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 14.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -420.786961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.786961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.650551 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -122.978 Base-Backbone interact. energy: -1.066 local terms energy: -104.872212 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -495.108830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.108830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.282488 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.014 local terms energy: -127.126278 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -363.020285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.020285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.436423 (E_RNA) where: Base-Base interactions energy: -267.114 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.399 local terms energy: -107.071072 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -416.728171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.728171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.067582 (E_RNA) where: Base-Base interactions energy: -324.064 where: short stacking energy: -127.721 Base-Backbone interact. energy: -1.227 local terms energy: -111.431042 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 19.339 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -492.877813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.877813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960131 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.273 local terms energy: -125.269523 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -361.019293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.616642 (E_RNA) where: Base-Base interactions energy: -279.357 where: short stacking energy: -89.867 Base-Backbone interact. energy: 2.053 local terms energy: -91.312369 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.073828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795701 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.092 local terms energy: -136.748462 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -471.297003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.916919 (E_RNA) where: Base-Base interactions energy: -352.589 where: short stacking energy: -127.444 Base-Backbone interact. energy: -0.395 local terms energy: -127.660010 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -470.366889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912528 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.655 local terms energy: -107.699056 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 8.546 (S_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: 6 Temperature: 1.050000 Total energy: -356.101050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.101050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.690485 (E_RNA) where: Base-Base interactions energy: -264.584 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.471 local terms energy: -113.919626 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 22.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -522.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994632 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.096 local terms energy: -126.600228 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -418.254822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.983324 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -123.037 Base-Backbone interact. energy: 0.317 local terms energy: -116.207932 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 13.729 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -451.672750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.672750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.122959 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -132.040 Base-Backbone interact. energy: 1.594 local terms energy: -111.810805 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -369.823843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.823843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.670459 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -92.993 Base-Backbone interact. energy: 0.337 local terms energy: -97.076306 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 12.847 (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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -496.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690182 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.399 local terms energy: -118.450813 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -387.678943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.568172 (E_RNA) where: Base-Base interactions energy: -293.940 where: short stacking energy: -105.520 Base-Backbone interact. energy: 0.169 local terms energy: -99.797418 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -507.351503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.351503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247117 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -138.873 Base-Backbone interact. energy: -1.391 local terms energy: -131.753758 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -496.426253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.244042 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -138.061 Base-Backbone interact. energy: 0.496 local terms energy: -123.121770 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -464.301056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.301056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.633024 (E_RNA) where: Base-Base interactions energy: -346.909 where: short stacking energy: -129.487 Base-Backbone interact. energy: -1.878 local terms energy: -125.061723 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -518.276363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.276363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.714625 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.182 local terms energy: -131.873359 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -358.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604098 (E_RNA) where: Base-Base interactions energy: -263.363 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.349 local terms energy: -115.481379 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 19.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -431.962403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.797984 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.691 local terms energy: -116.440684 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 16.836 (S_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: 7 Temperature: 1.200000 Total energy: -426.174557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.414517 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -121.248 Base-Backbone interact. energy: 0.760 local terms energy: -116.198665 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 6.240 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -504.004299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.018503 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.862 local terms energy: -115.011197 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -352.376384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815976 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -88.979 Base-Backbone interact. energy: 5.137 local terms energy: -92.348133 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -384.294884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.294884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.543944 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.173 local terms energy: -112.638138 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 19.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -512.329791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.906989 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.673 local terms energy: -142.560495 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -499.553182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.553182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.945921 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.472 local terms energy: -124.740571 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -29.077 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -533.868571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.091960 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.159 local terms energy: -134.373694 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 3.223 (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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -463.479342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.479342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.265071 (E_RNA) where: Base-Base interactions energy: -350.258 where: short stacking energy: -123.484 Base-Backbone interact. energy: -2.245 local terms energy: -115.762435 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 4.786 (S_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: -455.674015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.674015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336188 (E_RNA) where: Base-Base interactions energy: -342.172 where: short stacking energy: -123.795 Base-Backbone interact. energy: 4.962 local terms energy: -136.024446 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -378.413441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.413441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293885 (E_RNA) where: Base-Base interactions energy: -278.414 where: short stacking energy: -101.589 Base-Backbone interact. energy: -1.295 local terms energy: -116.584576 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 17.880 (S_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: 8 Temperature: 1.200000 Total energy: -528.405686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.045534 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.573 local terms energy: -132.455998 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.464459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.464459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.187081 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.586 local terms energy: -101.323586 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -438.409739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.409739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.023672 (E_RNA) where: Base-Base interactions energy: -333.400 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.403 local terms energy: -118.353283 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -360.566316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.809420 (E_RNA) where: Base-Base interactions energy: -276.153 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.293 local terms energy: -98.362790 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -512.641516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.641516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118952 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.625 local terms energy: -137.512586 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -541.600988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664165 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.274 local terms energy: -138.874993 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -502.259346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.530817 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.501 local terms energy: -121.575510 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 4.271 (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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -464.338281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.338281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299788 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -131.841 Base-Backbone interact. energy: -1.237 local terms energy: -117.651049 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -491.831537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.831537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896358 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.771 local terms energy: -122.973928 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -530.440233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507449 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.996 local terms energy: -133.180297 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 5.067 (S_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: 9 Temperature: 1.200000 Total energy: -357.579780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.579780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420940 (E_RNA) where: Base-Base interactions energy: -265.409 where: short stacking energy: -83.190 Base-Backbone interact. energy: -0.844 local terms energy: -108.168511 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 16.841 (S_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: 9 Temperature: 1.250000 Total energy: -437.164084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.164084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.106657 (E_RNA) where: Base-Base interactions energy: -334.108 where: short stacking energy: -122.776 Base-Backbone interact. energy: 1.060 local terms energy: -114.058115 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -391.909041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.284517 (E_RNA) where: Base-Base interactions energy: -297.237 where: short stacking energy: -107.016 Base-Backbone interact. energy: 1.444 local terms energy: -114.492127 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 18.375 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -383.803388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.803388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.048825 (E_RNA) where: Base-Base interactions energy: -274.401 where: short stacking energy: -101.206 Base-Backbone interact. energy: 0.723 local terms energy: -127.370602 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 17.245 (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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -547.330252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.330252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581823 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.235 local terms energy: -132.465408 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -514.146965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514221 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.161 local terms energy: -138.899767 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.209 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -536.397390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.654920 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.832 local terms energy: -137.156253 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -489.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.887920 (E_RNA) where: Base-Base interactions energy: -376.591 where: short stacking energy: -141.234 Base-Backbone interact. energy: -1.566 local terms energy: -118.641681 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -537.351820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110915 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -155.225 Base-Backbone interact. energy: 0.533 local terms energy: -144.101338 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -508.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.285105 (E_RNA) where: Base-Base interactions energy: -390.753 where: short stacking energy: -136.476 Base-Backbone interact. energy: -1.499 local terms energy: -119.032662 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -470.739030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261739 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -134.502 Base-Backbone interact. energy: 4.384 local terms energy: -117.955352 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 8.523 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -357.543345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.543345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.450565 (E_RNA) where: Base-Base interactions energy: -281.002 where: short stacking energy: -93.072 Base-Backbone interact. energy: -1.068 local terms energy: -87.380467 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -357.198880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.198880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.894904 (E_RNA) where: Base-Base interactions energy: -280.065 where: short stacking energy: -104.728 Base-Backbone interact. energy: 4.191 local terms energy: -102.712766 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 20.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -453.653729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.842820 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.477 local terms energy: -105.565375 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -549.714048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760616 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.201 local terms energy: -147.110942 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -518.746923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802602 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.665 local terms energy: -119.839084 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 6.056 (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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -504.844752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.844752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.450226 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.378 local terms energy: -135.204498 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -545.280916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050782 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -152.421 Base-Backbone interact. energy: 0.189 local terms energy: -150.514631 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 8.770 (S_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: 11 Temperature: 1.100000 Total energy: -475.081134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.081134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.614801 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -139.638 Base-Backbone interact. energy: -1.374 local terms energy: -115.590146 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -536.298662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.298662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.241129 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -143.997 Base-Backbone interact. energy: 0.252 local terms energy: -137.256334 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -38.768 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -475.702435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.702435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096817 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.746 local terms energy: -119.293249 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 10.394 (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: 11 Temperature: 1.250000 Total energy: -397.608832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.608832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.638094 (E_RNA) where: Base-Base interactions energy: -286.962 where: short stacking energy: -102.314 Base-Backbone interact. energy: 1.409 local terms energy: -121.085532 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -351.383919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.383919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.388785 (E_RNA) where: Base-Base interactions energy: -283.618 where: short stacking energy: -101.103 Base-Backbone interact. energy: 3.749 local terms energy: -83.519631 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -445.541782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.541782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.069541 (E_RNA) where: Base-Base interactions energy: -347.806 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.271 local terms energy: -110.168575 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -553.210052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.210052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855120 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.076 local terms energy: -131.812143 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -499.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.641623 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -133.216 Base-Backbone interact. energy: 0.406 local terms energy: -131.991433 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -546.241710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920325 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.396 local terms energy: -134.638343 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -498.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250678 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.314 local terms energy: -131.141907 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 8.024 (S_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: 12 Temperature: 1.100000 Total energy: -537.492160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024546 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.431 local terms energy: -135.517103 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -500.306917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.306917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.806379 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -139.790 Base-Backbone interact. energy: -1.988 local terms energy: -133.302537 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -472.272695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.086998 (E_RNA) where: Base-Base interactions energy: -361.050 where: short stacking energy: -137.687 Base-Backbone interact. energy: 1.081 local terms energy: -124.117738 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 11.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -421.872922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.872922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.201513 (E_RNA) where: Base-Base interactions energy: -324.473 where: short stacking energy: -113.789 Base-Backbone interact. energy: 0.630 local terms energy: -107.358897 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -475.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096681 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.705 local terms energy: -120.589306 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -359.710732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.710732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.518915 (E_RNA) where: Base-Base interactions energy: -265.891 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.832 local terms energy: -106.796037 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -551.181417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559184 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.039 local terms energy: -137.555861 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -564.547248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094971 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.838 local terms energy: -150.792795 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -513.633919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.162245 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.035 local terms energy: -135.078520 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 7.528 (S_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: 13 Temperature: 1.050000 Total energy: -546.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141142 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.725 local terms energy: -130.811055 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -37.599 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -499.901037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.901037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.397597 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -116.984 Base-Backbone interact. energy: -0.191 local terms energy: -139.031034 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -491.945535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732121 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -140.300 Base-Backbone interact. energy: -1.193 local terms energy: -110.042091 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -456.888090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.888090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383443 (E_RNA) where: Base-Base interactions energy: -343.285 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.550 local terms energy: -120.548601 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -481.307725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.307725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744308 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.499 local terms energy: -122.052792 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -414.375378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.375378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.052090 (E_RNA) where: Base-Base interactions energy: -306.516 where: short stacking energy: -125.883 Base-Backbone interact. energy: -0.724 local terms energy: -119.122818 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -388.262122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.262122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.171185 (E_RNA) where: Base-Base interactions energy: -287.232 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.647 local terms energy: -112.292118 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 11.909 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -562.719036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380594 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.192 local terms energy: -139.357875 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -545.377965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.377965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.582411 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -147.953 Base-Backbone interact. energy: 1.188 local terms energy: -131.127461 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -572.366164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325803 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.263 local terms energy: -148.975744 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 1.960 (S_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: 14 Temperature: 1.050000 Total energy: -528.970616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156224 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.983 local terms energy: -136.307568 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -506.596213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.596213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051916 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.899 local terms energy: -124.805797 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -488.845973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.845973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554426 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.255 local terms energy: -121.404244 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -509.549686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.549686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872002 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.363 local terms energy: -127.694289 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -464.913800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.913800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.551897 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.470 local terms energy: -117.742534 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 4.638 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -437.341816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.939296 (E_RNA) where: Base-Base interactions energy: -323.920 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.502 local terms energy: -115.517515 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -442.057304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.057304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.504779 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.501 local terms energy: -131.331550 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -31.988 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -573.914306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183883 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.739 local terms energy: -149.667108 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 5.270 (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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -559.618482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.618482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255105 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.668 local terms energy: -140.989270 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.545 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: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -550.539891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813391 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.033 local terms energy: -126.077375 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -499.861904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.861904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.828598 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -141.211 Base-Backbone interact. energy: -1.152 local terms energy: -137.237475 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 10.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -498.661153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.661153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309038 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -146.919 Base-Backbone interact. energy: 0.969 local terms energy: -108.148375 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -506.247859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215906 (E_RNA) where: Base-Base interactions energy: -377.538 where: short stacking energy: -151.310 Base-Backbone interact. energy: 3.118 local terms energy: -138.795727 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.804 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -470.545916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.545916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660371 (E_RNA) where: Base-Base interactions energy: -358.917 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.177 local terms energy: -113.565919 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -472.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520479 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.233 local terms energy: -117.626483 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -450.166361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.166361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.156825 (E_RNA) where: Base-Base interactions energy: -336.379 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.630 local terms energy: -119.148068 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -500.475263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.475263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.167184 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.022 local terms energy: -114.073268 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -571.288292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115118 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.887 local terms energy: -147.740796 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -582.230511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677624 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -160.572 Base-Backbone interact. energy: -1.061 local terms energy: -155.316799 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -538.597048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.701783 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.016 local terms energy: -135.688853 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.315151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.484719 (E_RNA) where: Base-Base interactions energy: -391.458 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.750 local terms energy: -124.495689 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -522.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458783 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.328 local terms energy: -133.066610 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -507.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.705964 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -142.861 Base-Backbone interact. energy: -1.842 local terms energy: -122.839628 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -479.418709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.552087 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -119.316 Base-Backbone interact. energy: 1.818 local terms energy: -132.946385 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 3.133 (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: 16 Temperature: 1.250000 Total energy: -470.173139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.173139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.209077 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.178 local terms energy: -111.789609 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -534.618714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405391 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.066 local terms energy: -124.746395 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -441.830393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.830393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444201 (E_RNA) where: Base-Base interactions energy: -339.281 where: short stacking energy: -128.237 Base-Backbone interact. energy: 0.094 local terms energy: -112.257672 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -570.411433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017896 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -151.894 Base-Backbone interact. energy: 0.169 local terms energy: -146.899703 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -567.812788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743011 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.701 local terms energy: -144.886288 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -533.222765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.222765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679380 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.395 local terms energy: -135.438244 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 5.457 (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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -516.639258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.285057 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.900 local terms energy: -142.445439 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -526.436095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141148 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -152.289 Base-Backbone interact. energy: -1.438 local terms energy: -133.624886 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -503.542560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.542560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169425 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -137.548 Base-Backbone interact. energy: -1.957 local terms energy: -125.858624 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -469.030047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.030047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368960 (E_RNA) where: Base-Base interactions energy: -349.704 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.063 local terms energy: -124.601706 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 5.339 (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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -546.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.242074 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.005 local terms energy: -131.416818 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -492.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601615 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.195 local terms energy: -124.112327 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -443.234535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.234535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.623774 (E_RNA) where: Base-Base interactions energy: -335.632 where: short stacking energy: -132.991 Base-Backbone interact. energy: 1.547 local terms energy: -115.538903 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 6.389 (S_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: 18 Temperature: 0.900000 Total energy: -590.246112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776248 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -165.597 Base-Backbone interact. energy: -1.203 local terms energy: -150.938782 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -561.855549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931233 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -156.799 Base-Backbone interact. energy: 3.295 local terms energy: -148.235352 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -543.178824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.222627 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -153.198 Base-Backbone interact. energy: 1.428 local terms energy: -140.176571 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -546.665258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.722720 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.160 local terms energy: -137.600883 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 6.057 (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: 18 Temperature: 1.100000 Total energy: -514.843317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.843317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412461 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -144.037 Base-Backbone interact. energy: 1.629 local terms energy: -135.432886 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -503.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955963 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -144.688 Base-Backbone interact. energy: -1.486 local terms energy: -122.821893 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -568.100135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676179 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -164.549 Base-Backbone interact. energy: 0.736 local terms energy: -141.685851 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -460.261591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925257 (E_RNA) where: Base-Base interactions energy: -344.247 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.025 local terms energy: -126.654024 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -491.484493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.484493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893801 (E_RNA) where: Base-Base interactions energy: -369.427 where: short stacking energy: -125.696 Base-Backbone interact. energy: 1.771 local terms energy: -127.237762 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -33.846 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -424.024486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.024486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.605690 (E_RNA) where: Base-Base interactions energy: -312.466 where: short stacking energy: -121.267 Base-Backbone interact. energy: 1.593 local terms energy: -124.732296 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -590.435538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999626 (E_RNA) where: Base-Base interactions energy: -437.571 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.217 local terms energy: -153.211037 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -41.138 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -562.095567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.095567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927795 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -153.152 Base-Backbone interact. energy: 0.318 local terms energy: -149.564245 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -559.751942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595033 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.335 local terms energy: -145.403955 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 5.843 (S_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: 19 Temperature: 1.050000 Total energy: -540.287039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027333 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.972 local terms energy: -145.082753 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 4.740 (S_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: 19 Temperature: 1.100000 Total energy: -511.140319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.140319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175956 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.709 local terms energy: -128.671455 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -572.760013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320477 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -134.347273 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -41.633 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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -497.416441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.021082 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -135.465 Base-Backbone interact. energy: -1.543 local terms energy: -130.495451 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 7.605 (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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -497.550120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.613187 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.586 local terms energy: -129.751079 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -488.519783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945270 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -131.752 Base-Backbone interact. energy: 0.030 local terms energy: -120.184862 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -466.758132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.758132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428231 (E_RNA) where: Base-Base interactions energy: -346.234 where: short stacking energy: -133.734 Base-Backbone interact. energy: 2.025 local terms energy: -128.218634 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -569.553170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276408 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.878 local terms energy: -138.007821 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.723 (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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -573.896874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110714 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.220 local terms energy: -145.339440 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -549.716371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025855 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -156.777 Base-Backbone interact. energy: 0.303 local terms energy: -133.822440 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -549.287526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181887 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.635 local terms energy: -133.388418 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -592.334940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652701 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.002 local terms energy: -145.392912 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -496.952548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.952548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193566 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -137.252 Base-Backbone interact. energy: -0.518 local terms energy: -119.726991 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -498.732995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.732995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.743693 (E_RNA) where: Base-Base interactions energy: -374.104 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.002 local terms energy: -128.638347 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -515.773437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.239639 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.843 local terms energy: -134.452948 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -37.891 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -465.004536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.459805 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -133.749 Base-Backbone interact. energy: 9.820 local terms energy: -125.173507 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -493.254662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721730 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.486 local terms energy: -114.074337 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -565.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742504 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.272 local terms energy: -140.719090 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -38.381 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -580.324184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580827 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -159.539 Base-Backbone interact. energy: -1.301 local terms energy: -147.956338 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -41.076 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -536.973734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965132 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -154.093 Base-Backbone interact. energy: 1.224 local terms energy: -139.380825 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 6.991 (S_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: 21 Temperature: 1.050000 Total energy: -594.591094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.591094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755603 (E_RNA) where: Base-Base interactions energy: -453.121 where: short stacking energy: -177.466 Base-Backbone interact. energy: -0.575 local terms energy: -141.060100 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -524.219761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.219761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608601 (E_RNA) where: Base-Base interactions energy: -387.652 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.313 local terms energy: -141.643625 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -513.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418413 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.770 local terms energy: -126.224190 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -528.496665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.496665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777619 (E_RNA) where: Base-Base interactions energy: -391.383 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.835 local terms energy: -140.559720 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -457.153810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.748194 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -128.409 Base-Backbone interact. energy: 0.266 local terms energy: -111.512379 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -28.435 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -491.883420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.883420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546545 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.989 local terms energy: -128.082411 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 5.663 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -523.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319827 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.322 local terms energy: -128.524359 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -595.568062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794766 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.172 local terms energy: -145.069032 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -43.637 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -554.979424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.979424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995459 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -159.057 Base-Backbone interact. energy: 2.196 local terms energy: -142.707603 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -598.144111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347727 (E_RNA) where: Base-Base interactions energy: -458.352 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.000 local terms energy: -139.995661 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -534.618342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.231077 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.365 local terms energy: -137.731785 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -521.943453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458714 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.041 local terms energy: -135.440530 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -503.240956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.240956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.815728 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -144.942 Base-Backbone interact. energy: -1.072 local terms energy: -132.709596 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -543.743470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.743470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749256 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -153.311 Base-Backbone interact. energy: -1.213 local terms energy: -137.534205 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -435.867277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.867277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.795860 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -116.905 Base-Backbone interact. energy: 0.602 local terms energy: -108.199951 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -510.116365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.116365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.346946 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.364 local terms energy: -130.998242 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -479.766569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738967 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -141.365 Base-Backbone interact. energy: 1.669 local terms energy: -110.200685 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 8.972 (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: 23 Temperature: 0.900000 Total energy: -595.185097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315335 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.171 local terms energy: -150.232563 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -615.162285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.162285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.395898 (E_RNA) where: Base-Base interactions energy: -472.093 where: short stacking energy: -179.483 Base-Backbone interact. energy: -0.004 local terms energy: -143.299663 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -551.193174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634096 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.670 local terms energy: -134.364142 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -38.289 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -534.772883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499964 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -145.208 Base-Backbone interact. energy: 1.458 local terms energy: -134.601894 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 2.727 (S_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: -525.909330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.909330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548711 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.372 local terms energy: -136.446126 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -569.619442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381356 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.083 local terms energy: -144.528990 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -43.774 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -525.167795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.052097 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -147.288 Base-Backbone interact. energy: -1.041 local terms energy: -135.173799 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -523.461595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.461595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.121333 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -144.734 Base-Backbone interact. energy: 0.908 local terms energy: -120.980169 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -30.043 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -438.496290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.496290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.648754 (E_RNA) where: Base-Base interactions energy: -331.239 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.553 local terms energy: -116.857133 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -472.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009831 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.914 local terms energy: -136.866243 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -622.277849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.277849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.433842 (E_RNA) where: Base-Base interactions energy: -472.527 where: short stacking energy: -180.200 Base-Backbone interact. energy: -0.320 local terms energy: -149.586897 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -44.505 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -605.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844725 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.309 local terms energy: -155.333192 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -42.850 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -540.206916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.206916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040703 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.039 local terms energy: -135.245170 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -36.326 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -537.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888932 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.176 local terms energy: -135.276556 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.645 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -582.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715350 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.001 local terms energy: -141.458638 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -45.435 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -516.609107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.609107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.494520 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.101 local terms energy: -129.465502 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -525.764988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.764988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784669 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -148.991 Base-Backbone interact. energy: 2.152 local terms energy: -116.817705 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -501.088561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020487 (E_RNA) where: Base-Base interactions energy: -376.559 where: short stacking energy: -131.515 Base-Backbone interact. energy: -1.662 local terms energy: -127.358936 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -487.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852053 (E_RNA) where: Base-Base interactions energy: -370.193 where: short stacking energy: -142.084 Base-Backbone interact. energy: -1.308 local terms energy: -125.350581 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 9.120 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -467.888622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848523 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -120.924 Base-Backbone interact. energy: 2.229 local terms energy: -123.714505 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 2.960 (S_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: 25 Temperature: 0.900000 Total energy: -624.197796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.197796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.277140 (E_RNA) where: Base-Base interactions energy: -472.192 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.671229 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -607.270479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532503 (E_RNA) where: Base-Base interactions energy: -457.715 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.331 local terms energy: -149.486096 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -42.974 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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -536.162624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.162624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073337 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.957 local terms energy: -141.962218 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -600.543411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217126 (E_RNA) where: Base-Base interactions energy: -450.556 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.164 local terms energy: -150.496218 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.908 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -523.344840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243300 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.378 local terms energy: -128.680624 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 3.898 (S_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: 25 Temperature: 1.150000 Total energy: -543.503521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.704269 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -147.115 Base-Backbone interact. energy: 1.934 local terms energy: -127.519130 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -519.813922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.813922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128232 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.124 local terms energy: -142.239245 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -507.675991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961734 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -136.152 Base-Backbone interact. energy: 3.123 local terms energy: -127.172578 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -498.741416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.741416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719146 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.430 local terms energy: -115.496129 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -476.215631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.215631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.647796 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.347 local terms energy: -107.259072 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 2.432 (S_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: -615.955173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.955173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.016171 (E_RNA) where: Base-Base interactions energy: -457.532 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.615 local terms energy: -157.869022 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -609.327665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.800551 (E_RNA) where: Base-Base interactions energy: -461.735 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.779 local terms energy: -147.287250 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -615.230050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.230050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.348206 (E_RNA) where: Base-Base interactions energy: -456.943 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.003 local terms energy: -158.401788 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -523.596449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.596449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.624930 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.225 local terms energy: -141.315715 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -532.597798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.597798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.008097 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -143.506 Base-Backbone interact. energy: 1.328 local terms energy: -127.723985 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -30.332 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -543.912324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787737 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.119 local terms energy: -134.778639 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -504.735136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.076979 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -142.131 Base-Backbone interact. energy: -1.608 local terms energy: -130.194382 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -35.801 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -505.831916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233606 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.179 local terms energy: -113.781218 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -490.419816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.419816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.345916 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -135.797 Base-Backbone interact. energy: 1.977 local terms energy: -109.443939 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -498.393411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.644719 (E_RNA) where: Base-Base interactions energy: -377.028 where: short stacking energy: -142.168 Base-Backbone interact. energy: -1.637 local terms energy: -130.980260 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 11.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -624.467485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.467485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.633936 (E_RNA) where: Base-Base interactions energy: -456.720 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.280 local terms energy: -167.633282 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -626.154373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.154373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.362659 (E_RNA) where: Base-Base interactions energy: -471.974 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.015 local terms energy: -154.373011 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -613.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.751465 (E_RNA) where: Base-Base interactions energy: -455.214 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.535950 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.568 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -555.990809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361123 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -144.879 Base-Backbone interact. energy: 0.780 local terms energy: -140.528188 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.765 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: 27 Temperature: 1.100000 Total energy: -508.593708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.121497 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -140.598 Base-Backbone interact. energy: 0.073 local terms energy: -118.637723 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -516.715207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.715207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981064 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -144.422 Base-Backbone interact. energy: 1.156 local terms energy: -130.937628 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -511.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.528475 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -152.166 Base-Backbone interact. energy: 2.041 local terms energy: -123.220153 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -507.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612766 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -140.622 Base-Backbone interact. energy: -1.313 local terms energy: -131.314673 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 7.133 (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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -507.656679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.656679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.007893 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.024 local terms energy: -119.423573 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -35.586 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -484.487490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.487490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.107278 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.120 local terms energy: -128.748602 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -633.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.797838 (E_RNA) where: Base-Base interactions energy: -468.913 where: short stacking energy: -179.508 Base-Backbone interact. energy: -0.440 local terms energy: -164.445000 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -602.648215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847347 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.580 local terms energy: -149.441776 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -42.805 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -615.547160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.301496 (E_RNA) where: Base-Base interactions energy: -459.583 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.009 local terms energy: -156.709792 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -561.692817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025956 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -152.913 Base-Backbone interact. energy: 2.959 local terms energy: -137.799534 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -38.282 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: 28 Temperature: 1.100000 Total energy: -528.828194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847384 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -146.714 Base-Backbone interact. energy: 0.718 local terms energy: -136.184060 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -502.323131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.323131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252217 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.580 local terms energy: -131.311470 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 4.929 (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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -494.023431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.023431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529702 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -143.260 Base-Backbone interact. energy: 1.892 local terms energy: -131.701336 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 6.506 (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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -499.448835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.456195 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.938 local terms energy: -129.963304 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -500.493436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.781233 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -148.932 Base-Backbone interact. energy: 0.872 local terms energy: -127.026429 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -499.432476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914858 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -147.455 Base-Backbone interact. energy: -1.211 local terms energy: -121.704970 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -642.361290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.361290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.015370 (E_RNA) where: Base-Base interactions energy: -474.355 where: short stacking energy: -180.921 Base-Backbone interact. energy: -0.239 local terms energy: -168.421030 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.233 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -625.994338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.994338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.266043 (E_RNA) where: Base-Base interactions energy: -476.567 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.203 local terms energy: -149.496147 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.661 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: 29 Temperature: 1.000000 Total energy: -598.624918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410914 (E_RNA) where: Base-Base interactions energy: -445.208 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.408 local terms energy: -153.794971 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -45.110 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -575.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863547 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.171 local terms energy: -145.155224 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -539.983123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.591557 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -148.920 Base-Backbone interact. energy: -1.073 local terms energy: -147.478052 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -515.854456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072923 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -144.853 Base-Backbone interact. energy: 3.164 local terms energy: -134.326924 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -510.629701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960041 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -142.817 Base-Backbone interact. energy: 0.562 local terms energy: -124.093726 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 5.330 (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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -521.565635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799705 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.192 local terms energy: -127.030993 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -507.282877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.282877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049941 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.492 local terms energy: -123.444715 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 7.767 (S_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: 29 Temperature: 1.350000 Total energy: -517.006184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054175 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.718 local terms energy: -125.807071 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -635.619035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.619035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.822019 (E_RNA) where: Base-Base interactions energy: -475.238 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.312 local terms energy: -160.272184 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -633.863644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.863644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.026771 (E_RNA) where: Base-Base interactions energy: -476.416 where: short stacking energy: -181.767 Base-Backbone interact. energy: -0.199 local terms energy: -157.411714 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.822 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: 30 Temperature: 1.000000 Total energy: -604.714568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979001 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -170.072 Base-Backbone interact. energy: -1.113 local terms energy: -151.070540 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -563.325140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824110 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.222 local terms energy: -141.525791 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -548.553652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103112 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -156.605 Base-Backbone interact. energy: -1.330 local terms energy: -126.863531 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -521.634090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080550 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.652 local terms energy: -143.205516 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -523.784603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.784603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.995139 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.319 local terms energy: -133.029190 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -504.418546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.122863 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.032 local terms energy: -123.839548 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -494.659734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397336 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -141.799 Base-Backbone interact. energy: 8.975 local terms energy: -134.858449 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -491.310641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892367 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.202 local terms energy: -106.970224 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -39.639 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -635.124851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.124851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.465965 (E_RNA) where: Base-Base interactions energy: -470.704 where: short stacking energy: -181.353 Base-Backbone interact. energy: 1.251 local terms energy: -166.013225 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -606.538496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.828868 (E_RNA) where: Base-Base interactions energy: -463.157 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.747 local terms energy: -142.924945 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -619.644624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.644624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.699376 (E_RNA) where: Base-Base interactions energy: -466.241 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.262 local terms energy: -153.196361 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -50.345 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -549.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503309 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.974 local terms energy: -142.647391 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -554.940171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378460 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -148.795 Base-Backbone interact. energy: 1.048 local terms energy: -135.637904 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -36.380 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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -543.435185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281707 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -150.422 Base-Backbone interact. energy: 0.378 local terms energy: -141.560700 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 6.847 (S_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: 31 Temperature: 1.200000 Total energy: -526.002200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.002200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998409 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -150.398 Base-Backbone interact. energy: 1.138 local terms energy: -134.294140 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 7.996 (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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -503.333878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.912694 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -137.592 Base-Backbone interact. energy: -2.845 local terms energy: -130.497369 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -482.736253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.736253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.804173 (E_RNA) where: Base-Base interactions energy: -361.991 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.309 local terms energy: -124.503988 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -485.892179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.688347 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.110 local terms energy: -124.755504 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 5.796 (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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -627.363058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.363058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.551731 (E_RNA) where: Base-Base interactions energy: -465.250 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.004 local terms energy: -162.297261 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -613.442658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.684511 (E_RNA) where: Base-Base interactions energy: -453.857 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.644 local terms energy: -159.184194 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -628.429937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.429937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.528831 (E_RNA) where: Base-Base interactions energy: -467.113 where: short stacking energy: -178.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.107995 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -545.266455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963098 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -149.691 Base-Backbone interact. energy: -1.428 local terms energy: -140.194475 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 3.697 (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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -555.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519263 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.246 local terms energy: -149.872702 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -40.946 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -553.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575626 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.456 local terms energy: -132.066998 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -502.353242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949153 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -145.885 Base-Backbone interact. energy: -1.426 local terms energy: -128.627680 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -493.479721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.084209 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -147.491 Base-Backbone interact. energy: 0.070 local terms energy: -123.934375 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 9.604 (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: 32 Temperature: 1.300000 Total energy: -498.222692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.041989 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.618 local terms energy: -130.232318 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -466.653751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.653751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.631319 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -134.970 Base-Backbone interact. energy: 1.389 local terms energy: -116.609166 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -635.752476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.752476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.908839 (E_RNA) where: Base-Base interactions energy: -470.729 where: short stacking energy: -178.594 Base-Backbone interact. energy: -0.007 local terms energy: -165.172776 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -644.505425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.551752 (E_RNA) where: Base-Base interactions energy: -477.280 where: short stacking energy: -181.068 Base-Backbone interact. energy: -0.243 local terms energy: -168.110272 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -601.559999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.657078 (E_RNA) where: Base-Base interactions energy: -455.176 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.776 local terms energy: -145.705425 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.319 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -557.852997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687825 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -171.513 Base-Backbone interact. energy: 1.873 local terms energy: -139.283315 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -542.847690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279896 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -148.126 Base-Backbone interact. energy: -1.352 local terms energy: -138.851836 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -501.793272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.793272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802085 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.070 local terms energy: -136.322756 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -550.560572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758287 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -151.505 Base-Backbone interact. energy: 2.679 local terms energy: -129.939232 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -510.943446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.636701 (E_RNA) where: Base-Base interactions energy: -388.102 where: short stacking energy: -142.923 Base-Backbone interact. energy: 1.742 local terms energy: -130.277137 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -480.265705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.265705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155541 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.769 local terms energy: -124.342353 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -460.420649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.420649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.722632 (E_RNA) where: Base-Base interactions energy: -349.125 where: short stacking energy: -121.599 Base-Backbone interact. energy: 0.765 local terms energy: -119.201597 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -636.458541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.458541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798079 (E_RNA) where: Base-Base interactions energy: -473.808 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.001 local terms energy: -162.989225 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -46.886 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -629.985564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.985564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.060479 (E_RNA) where: Base-Base interactions energy: -468.277 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.240 local terms energy: -161.543337 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.370 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -552.765882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475686 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.132 local terms energy: -148.214180 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -587.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724214 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.124 local terms energy: -143.430341 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -45.858 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: 34 Temperature: 1.100000 Total energy: -541.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771788 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -144.557 Base-Backbone interact. energy: -1.470 local terms energy: -143.323036 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -39.935 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -520.615252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591422 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -147.032 Base-Backbone interact. energy: -1.441 local terms energy: -138.131418 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -529.871659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.871659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971188 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.184 local terms energy: -130.511411 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -34.690 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: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -509.364356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611889 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.323 local terms energy: -129.260791 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -477.113856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.308248 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -134.294 Base-Backbone interact. energy: 0.449 local terms energy: -124.078352 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 9.194 (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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -473.258954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.258954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097702 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -123.620 Base-Backbone interact. energy: 0.604 local terms energy: -123.454781 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -625.843145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287167 (E_RNA) where: Base-Base interactions energy: -463.949 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.157 local terms energy: -162.181670 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -633.105794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.105794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.220580 (E_RNA) where: Base-Base interactions energy: -475.702 where: short stacking energy: -181.857 Base-Backbone interact. energy: -0.576 local terms energy: -156.942357 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -563.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290598 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.218 local terms energy: -144.345802 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -594.048869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621735 (E_RNA) where: Base-Base interactions energy: -445.191 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.004 local terms energy: -149.426414 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -534.643273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792153 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -151.307 Base-Backbone interact. energy: -1.020 local terms energy: -138.683009 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -543.959847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350024 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -148.781 Base-Backbone interact. energy: 2.561 local terms energy: -133.615225 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -510.585347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422830 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -141.202 Base-Backbone interact. energy: -1.024 local terms energy: -125.937432 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -492.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877791 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.220 local terms energy: -125.456809 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -508.126972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.916667 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.666 local terms energy: -131.991807 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -505.916677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.381702 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -141.710 Base-Backbone interact. energy: 0.183 local terms energy: -129.060728 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -628.264231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.264231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.627819 (E_RNA) where: Base-Base interactions energy: -469.409 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.083 local terms energy: -159.135663 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.476 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -632.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131360 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -183.937 Base-Backbone interact. energy: -0.415 local terms energy: -160.985669 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -607.983738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073605 (E_RNA) where: Base-Base interactions energy: -465.196 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.001 local terms energy: -142.876912 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.286 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -551.066537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.066537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758828 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -159.974 Base-Backbone interact. energy: 0.643 local terms energy: -136.370574 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 3.692 (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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -545.469933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752017 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -153.494 Base-Backbone interact. energy: 1.088 local terms energy: -127.216545 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -531.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.764380 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.833 local terms energy: -128.009872 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 6.653 (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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -511.617163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075526 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.029 local terms energy: -134.716003 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -511.876913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379496 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -143.946 Base-Backbone interact. energy: -1.269 local terms energy: -130.806902 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -520.658416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.658416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347895 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -147.527 Base-Backbone interact. energy: 3.560 local terms energy: -127.951506 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -457.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.552001 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -120.037 Base-Backbone interact. energy: 0.612 local terms energy: -116.801894 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -636.465193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.465193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.867906 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.000 local terms energy: -169.347546 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -632.754398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.754398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.057472 (E_RNA) where: Base-Base interactions energy: -469.769 where: short stacking energy: -181.000 Base-Backbone interact. energy: -0.001 local terms energy: -163.287071 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -607.220521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.220521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487867 (E_RNA) where: Base-Base interactions energy: -456.063 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.006 local terms energy: -151.418821 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -547.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146498 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.227 local terms energy: -141.739449 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -545.033943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967564 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -153.284 Base-Backbone interact. energy: 0.433 local terms energy: -139.567234 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -518.793875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073493 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -142.988 Base-Backbone interact. energy: 0.845 local terms energy: -135.269774 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -35.829 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -532.969485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.969485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603478 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.303 local terms energy: -142.558729 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 5.634 (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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -508.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415134 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -137.273 Base-Backbone interact. energy: 0.740 local terms energy: -121.142993 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -496.985669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.985669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043821 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.912 local terms energy: -120.410994 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 10.058 (S_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: 37 Temperature: 1.350000 Total energy: -498.422795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.422795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.279183 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -142.899 Base-Backbone interact. energy: 1.506 local terms energy: -120.618870 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -33.818 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -634.639024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.639024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.076907 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.001 local terms energy: -156.825060 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.608 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -637.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.377432 (E_RNA) where: Base-Base interactions energy: -467.698 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.874 local terms energy: -168.805647 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -628.993882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.993882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.207162 (E_RNA) where: Base-Base interactions energy: -467.029 where: short stacking energy: -178.965 Base-Backbone interact. energy: -0.436 local terms energy: -161.742683 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -51.262 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: 38 Temperature: 1.050000 Total energy: -552.637573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373677 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.354 local terms energy: -140.193106 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -546.238708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790986 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.359 local terms energy: -135.203495 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -537.638872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137570 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -137.907 Base-Backbone interact. energy: -1.147 local terms energy: -138.928019 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -38.358 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -522.395005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.395005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.789980 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -143.024 Base-Backbone interact. energy: 1.609 local terms energy: -135.141889 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -36.437 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -527.195391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.195391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113361 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.377 local terms energy: -133.299621 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 5.918 (S_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: 38 Temperature: 1.300000 Total energy: -478.587597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.587597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658263 (E_RNA) where: Base-Base interactions energy: -364.057 where: short stacking energy: -127.229 Base-Backbone interact. energy: 0.441 local terms energy: -117.041807 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -492.459587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.256782 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.027 local terms energy: -121.728651 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -636.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.175517 (E_RNA) where: Base-Base interactions energy: -478.967 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.002 local terms energy: -158.206321 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -638.157121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.157121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.269242 (E_RNA) where: Base-Base interactions energy: -472.039 where: short stacking energy: -184.226 Base-Backbone interact. energy: -0.002 local terms energy: -166.228274 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -620.724218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.724218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.929097 (E_RNA) where: Base-Base interactions energy: -469.371 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.479 local terms energy: -151.079149 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -544.905982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801980 (E_RNA) where: Base-Base interactions energy: -408.302 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.443 local terms energy: -141.704028 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -555.746934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963718 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.196 local terms energy: -142.454170 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -538.344377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429828 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.203 local terms energy: -141.751070 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -525.057318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865412 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -129.764 Base-Backbone interact. energy: 0.326 local terms energy: -138.669547 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -527.917602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.034121 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -150.440 Base-Backbone interact. energy: 0.616 local terms energy: -121.866540 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -483.543214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020557 (E_RNA) where: Base-Base interactions energy: -364.686 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.092 local terms energy: -122.242832 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -505.327359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.096112 (E_RNA) where: Base-Base interactions energy: -378.440 where: short stacking energy: -131.281 Base-Backbone interact. energy: -2.475 local terms energy: -135.181852 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 10.769 (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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -638.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.383843 (E_RNA) where: Base-Base interactions energy: -475.868 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.000 local terms energy: -162.515888 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -633.758888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.758888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900973 (E_RNA) where: Base-Base interactions energy: -463.080 where: short stacking energy: -176.754 Base-Backbone interact. energy: -0.003 local terms energy: -170.947531 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.142 (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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -633.266609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.266609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.357720 (E_RNA) where: Base-Base interactions energy: -477.837 where: short stacking energy: -178.319 Base-Backbone interact. energy: -0.003 local terms energy: -155.516977 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -541.720385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.120114 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.590 local terms energy: -133.413025 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -557.229411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.229411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088902 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -157.385 Base-Backbone interact. energy: 1.396 local terms energy: -138.056113 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -548.334691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.173064 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -158.741 Base-Backbone interact. energy: 0.021 local terms energy: -135.345646 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -540.660833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.660833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990499 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -153.265 Base-Backbone interact. energy: 0.395 local terms energy: -123.071659 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.001 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -527.644348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.644348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.872503 (E_RNA) where: Base-Base interactions energy: -393.410 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.730 local terms energy: -135.732837 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -509.327064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.966927 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.950 local terms energy: -118.765783 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -476.798255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.798255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938057 (E_RNA) where: Base-Base interactions energy: -361.858 where: short stacking energy: -125.806 Base-Backbone interact. energy: 2.792 local terms energy: -121.872021 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 4.140 (S_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: -639.147801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.147801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.221683 (E_RNA) where: Base-Base interactions energy: -471.661 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.175 local terms energy: -167.385037 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.749 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -621.884358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.884358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.132201 (E_RNA) where: Base-Base interactions energy: -472.958 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.047 local terms energy: -149.127554 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.645 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -624.426585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.811406 (E_RNA) where: Base-Base interactions energy: -465.164 where: short stacking energy: -176.940 Base-Backbone interact. energy: -0.042 local terms energy: -159.605575 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.840 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -566.210647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548653 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -157.515 Base-Backbone interact. energy: 3.849 local terms energy: -149.292692 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -537.729221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503241 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.382 local terms energy: -141.297041 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 9.774 (S_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: 41 Temperature: 1.150000 Total energy: -554.758606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.758606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.608456 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -156.696 Base-Backbone interact. energy: 0.089 local terms energy: -135.408496 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -525.927535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.927535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109269 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -136.325 Base-Backbone interact. energy: 0.160 local terms energy: -135.713030 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -538.587540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793042 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.691 local terms energy: -139.996060 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -497.796585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.900825 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.790 local terms energy: -125.618986 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 12.104 (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: 41 Temperature: 1.350000 Total energy: -477.490668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.490668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.750767 (E_RNA) where: Base-Base interactions energy: -369.028 where: short stacking energy: -137.898 Base-Backbone interact. energy: 3.349 local terms energy: -116.071445 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 4.260 (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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -642.990722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.990722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.326601 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -181.879 Base-Backbone interact. energy: -0.001 local terms energy: -166.275439 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -623.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.438908 (E_RNA) where: Base-Base interactions energy: -467.414 where: short stacking energy: -178.148 Base-Backbone interact. energy: -0.158 local terms energy: -155.867307 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.516 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -623.006516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.006516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.173404 (E_RNA) where: Base-Base interactions energy: -465.946 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.004 local terms energy: -157.223190 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -49.827 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -569.640910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293109 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -160.011 Base-Backbone interact. energy: 1.202 local terms energy: -138.132135 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -38.573 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -563.631234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899882 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -156.988 Base-Backbone interact. energy: 0.171 local terms energy: -138.113536 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -530.169357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.169357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119889 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -150.369 Base-Backbone interact. energy: -1.210 local terms energy: -131.695435 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -529.612183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658480 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.468 local terms energy: -125.053912 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 2.046 (S_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: 42 Temperature: 1.250000 Total energy: -517.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882794 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.011 local terms energy: -124.844288 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -505.934731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872581 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.146 local terms energy: -117.336830 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 6.938 (S_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: 42 Temperature: 1.350000 Total energy: -460.697240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.697240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.726379 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -131.264 Base-Backbone interact. energy: -1.081 local terms energy: -103.231193 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 4.029 (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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -642.162351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.162351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.279284 (E_RNA) where: Base-Base interactions energy: -473.378 where: short stacking energy: -184.834 Base-Backbone interact. energy: -0.005 local terms energy: -168.896969 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -629.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.057207 (E_RNA) where: Base-Base interactions energy: -466.231 where: short stacking energy: -181.774 Base-Backbone interact. energy: -0.001 local terms energy: -163.825700 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.642 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: 43 Temperature: 1.000000 Total energy: -627.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.923486 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -178.371 Base-Backbone interact. energy: -0.243 local terms energy: -159.214841 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -563.467967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397897 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.293 local terms energy: -137.023796 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -556.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967744 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.838 local terms energy: -132.655086 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -38.468 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: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -539.332797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336256 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.489 local terms energy: -136.762693 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -514.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436877 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.844 local terms energy: -126.601885 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -531.991688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.991688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.814948 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.497 local terms energy: -131.378825 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -532.830915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.764337 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -156.940 Base-Backbone interact. energy: 1.127 local terms energy: -125.746095 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -451.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.563299 (E_RNA) where: Base-Base interactions energy: -338.065 where: short stacking energy: -119.960 Base-Backbone interact. energy: 2.102 local terms energy: -127.599975 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 12.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -637.500059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.500059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.568321 (E_RNA) where: Base-Base interactions energy: -477.058 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.331 local terms energy: -160.179779 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -646.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.729841 (E_RNA) where: Base-Base interactions energy: -483.594 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.816 local terms energy: -162.320101 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.309 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: 44 Temperature: 1.000000 Total energy: -622.817555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.817555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.997844 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -182.787 Base-Backbone interact. energy: -0.015 local terms energy: -153.022375 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -567.708693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989528 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -157.747 Base-Backbone interact. energy: 0.443 local terms energy: -133.686556 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -553.785159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178550 (E_RNA) where: Base-Base interactions energy: -418.636 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.355 local terms energy: -138.187786 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -44.220 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -552.134206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609471 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -154.233 Base-Backbone interact. energy: 2.352 local terms energy: -140.625800 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -37.999 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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -532.949747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.926512 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -141.426 Base-Backbone interact. energy: 1.791 local terms energy: -142.474747 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -38.299 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -511.145986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344606 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -141.832 Base-Backbone interact. energy: -1.097 local terms energy: -142.774382 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 15.199 (S_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: -532.528069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.528069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587888 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -152.904 Base-Backbone interact. energy: -1.083 local terms energy: -130.923548 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -475.067494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.067494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.764161 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -124.321 Base-Backbone interact. energy: 0.182 local terms energy: -121.553072 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 6.697 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -631.478648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.478648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.869273 (E_RNA) where: Base-Base interactions energy: -470.615 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.000 local terms energy: -161.253684 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -638.387993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.387993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.604386 (E_RNA) where: Base-Base interactions energy: -477.351 where: short stacking energy: -184.023 Base-Backbone interact. energy: -0.041 local terms energy: -161.211662 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.094 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -639.511354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.511354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.672481 (E_RNA) where: Base-Base interactions energy: -476.520 where: short stacking energy: -184.279 Base-Backbone interact. energy: -0.044 local terms energy: -163.312691 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -564.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003489 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.219 local terms energy: -147.201442 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -544.787980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.787980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062450 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.271 local terms energy: -121.057520 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.848 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -539.693476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.508421 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -137.036 Base-Backbone interact. energy: -1.242 local terms energy: -138.733348 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -546.432011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973197 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -161.762 Base-Backbone interact. energy: 3.614 local terms energy: -140.156000 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -526.317929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.317929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860581 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.938 local terms energy: -128.114607 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -496.587382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285954 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.157 local terms energy: -124.968631 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -458.782382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.782382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.833994 (E_RNA) where: Base-Base interactions energy: -348.664 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.092 local terms energy: -113.077810 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -644.451038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.451038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.645528 (E_RNA) where: Base-Base interactions energy: -479.232 where: short stacking energy: -186.311 Base-Backbone interact. energy: -0.000 local terms energy: -165.413440 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -633.431555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.431555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.517916 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.000 local terms energy: -161.718718 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.026 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -638.048300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.048300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.186168 (E_RNA) where: Base-Base interactions energy: -475.533 where: short stacking energy: -182.974 Base-Backbone interact. energy: -0.004 local terms energy: -163.054927 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -560.231650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385918 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.756 local terms energy: -153.329331 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 3.154 (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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -551.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502421 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.774 local terms energy: -132.078879 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -539.783723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860424 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.688 local terms energy: -135.113614 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -533.250625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161157 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -155.466 Base-Backbone interact. energy: 1.935 local terms energy: -131.750903 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -541.218695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316127 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -150.117 Base-Backbone interact. energy: 1.852 local terms energy: -134.705026 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -38.612 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -457.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.323126 (E_RNA) where: Base-Base interactions energy: -350.577 where: short stacking energy: -126.320 Base-Backbone interact. energy: 1.381 local terms energy: -115.126383 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -503.579309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.579309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995226 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.167 local terms energy: -120.422620 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -37.580 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -641.711458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.711458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.962036 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.293 local terms energy: -164.759158 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -633.982604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.982604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.312957 (E_RNA) where: Base-Base interactions energy: -467.913 where: short stacking energy: -179.884 Base-Backbone interact. energy: -0.295 local terms energy: -166.638272 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -635.794176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.794176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905979 (E_RNA) where: Base-Base interactions energy: -474.455 where: short stacking energy: -180.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.450337 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -561.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719465 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -150.798 Base-Backbone interact. energy: 3.431 local terms energy: -154.270982 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -559.323657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400232 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.043 local terms energy: -147.594073 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -541.892307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.892307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147059 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.358 local terms energy: -135.827406 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -537.481826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480803 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -146.140 Base-Backbone interact. energy: 1.513 local terms energy: -139.450524 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -538.792269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597752 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -152.885 Base-Backbone interact. energy: 1.789 local terms energy: -131.236952 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -35.865 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -461.781098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.781098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.345176 (E_RNA) where: Base-Base interactions energy: -348.324 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.602 local terms energy: -117.790127 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -507.063281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.063281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519107 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.280 local terms energy: -112.069697 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -636.397777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.397777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546351 (E_RNA) where: Base-Base interactions energy: -472.912 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.002 local terms energy: -164.737195 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -636.685156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.685156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.966621 (E_RNA) where: Base-Base interactions energy: -475.049 where: short stacking energy: -183.993 Base-Backbone interact. energy: -0.008 local terms energy: -161.910175 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.031 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -625.798469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.798469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.936962 (E_RNA) where: Base-Base interactions energy: -480.498 where: short stacking energy: -178.641 Base-Backbone interact. energy: -0.001 local terms energy: -145.438212 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -578.259946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483306 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.200 local terms energy: -132.710087 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.422 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -559.938848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309492 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.650 local terms energy: -135.363485 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -41.908 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: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -545.133495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014500 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.385 local terms energy: -131.570422 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 2.881 (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: 48 Temperature: 1.200000 Total energy: -538.883421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.578783 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.173 local terms energy: -138.436299 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -532.830166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.270799 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -146.543 Base-Backbone interact. energy: 0.403 local terms energy: -132.876647 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -36.898 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -511.541744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.541744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.797478 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.461 local terms energy: -123.086521 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 6.256 (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: 48 Temperature: 1.350000 Total energy: -465.480979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.480979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.170729 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -134.335 Base-Backbone interact. energy: 3.568 local terms energy: -109.316925 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -631.278743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.278743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.335307 (E_RNA) where: Base-Base interactions energy: -469.289 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.004 local terms energy: -162.244119 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -636.082571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.082571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.466763 (E_RNA) where: Base-Base interactions energy: -474.399 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.211 local terms energy: -161.856115 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.065 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -627.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768702 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.001 local terms energy: -153.617120 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.836 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -581.832151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225252 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.177 local terms energy: -155.486499 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -41.960 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -550.825738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.825738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.692342 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -153.183 Base-Backbone interact. energy: 1.029 local terms energy: -146.887073 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 1.867 (S_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: -576.012065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317211 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.860 local terms energy: -140.632010 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -530.822774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469855 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.176 local terms energy: -142.982651 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.515 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -501.778255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810953 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.890 local terms energy: -124.628481 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -519.508387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.508387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666794 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -147.520 Base-Backbone interact. energy: 0.685 local terms energy: -135.704283 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -467.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343190 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.246 local terms energy: -124.937996 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -639.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.460134 (E_RNA) where: Base-Base interactions energy: -477.531 where: short stacking energy: -187.610 Base-Backbone interact. energy: -0.284 local terms energy: -161.645330 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.550 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -628.967587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.967587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.392952 (E_RNA) where: Base-Base interactions energy: -471.643 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.128 local terms energy: -157.833689 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -631.868243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.868243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.138650 (E_RNA) where: Base-Base interactions energy: -461.886 where: short stacking energy: -178.871 Base-Backbone interact. energy: -0.042 local terms energy: -170.210938 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -583.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807494 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -163.613 Base-Backbone interact. energy: 0.031 local terms energy: -147.824843 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.785 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -584.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684959 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.838 local terms energy: -142.412006 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -540.623002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.623002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846933 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.422 local terms energy: -129.850227 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.410 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -514.830281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.830281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033196 (E_RNA) where: Base-Base interactions energy: -388.576 where: short stacking energy: -143.295 Base-Backbone interact. energy: 0.918 local terms energy: -132.375081 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -520.128691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.128691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786997 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.228 local terms energy: -135.235739 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -517.762187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.956523 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -146.097 Base-Backbone interact. energy: 0.049 local terms energy: -121.435275 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 1.194 (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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -500.379944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.742089 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -144.449 Base-Backbone interact. energy: 0.605 local terms energy: -120.732012 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 3.362 (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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -647.103192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.103192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.149754 (E_RNA) where: Base-Base interactions energy: -480.476 where: short stacking energy: -181.706 Base-Backbone interact. energy: -0.001 local terms energy: -166.672930 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -637.083476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.083476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.591663 (E_RNA) where: Base-Base interactions energy: -471.854 where: short stacking energy: -182.972 Base-Backbone interact. energy: -0.000 local terms energy: -165.737302 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -630.676576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.676576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.054707 (E_RNA) where: Base-Base interactions energy: -469.760 where: short stacking energy: -182.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.133289 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -600.546345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646196 (E_RNA) where: Base-Base interactions energy: -450.816 where: short stacking energy: -166.707 Base-Backbone interact. energy: 2.645 local terms energy: -152.474998 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -567.229003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334603 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -160.995 Base-Backbone interact. energy: 1.297 local terms energy: -141.154263 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.618 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -552.809838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940316 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.370 local terms energy: -132.647638 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -500.516668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279445 (E_RNA) where: Base-Base interactions energy: -383.151 where: short stacking energy: -142.362 Base-Backbone interact. energy: -0.458 local terms energy: -118.671210 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 1.763 (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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -528.962927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.691534 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.048 local terms energy: -132.642257 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -523.385916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.385916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.431564 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -139.239 Base-Backbone interact. energy: 1.761 local terms energy: -136.910148 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 1.046 (S_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: 51 Temperature: 1.350000 Total energy: -510.023253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.023253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976591 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -136.752 Base-Backbone interact. energy: 0.353 local terms energy: -132.423550 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -654.415165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.705672 (E_RNA) where: Base-Base interactions energy: -477.940 where: short stacking energy: -185.294 Base-Backbone interact. energy: -0.631 local terms energy: -176.134598 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -51.932 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -634.433086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.433086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.454422 (E_RNA) where: Base-Base interactions energy: -472.144 where: short stacking energy: -183.983 Base-Backbone interact. energy: -0.576 local terms energy: -161.735046 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.834 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -626.531365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.531365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.774687 (E_RNA) where: Base-Base interactions energy: -468.563 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.018 local terms energy: -158.729105 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -599.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793953 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.599 local terms energy: -149.084854 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -577.715168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.511424 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -166.382 Base-Backbone interact. energy: 2.351 local terms energy: -141.514391 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -40.304 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.836594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881697 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.984 local terms energy: -134.965708 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -534.032391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.610886 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -158.703 Base-Backbone interact. energy: 1.591 local terms energy: -124.371284 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -41.254 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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -487.015156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142779 (E_RNA) where: Base-Base interactions energy: -371.045 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.713 local terms energy: -121.952352 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 6.128 (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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -510.476197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.433095 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -145.657 Base-Backbone interact. energy: 0.480 local terms energy: -120.150876 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -509.515526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.908547 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -140.764 Base-Backbone interact. energy: 1.795 local terms energy: -115.821908 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -39.660 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -638.079399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.079399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458891 (E_RNA) where: Base-Base interactions energy: -468.371 where: short stacking energy: -180.730 Base-Backbone interact. energy: -0.579 local terms energy: -169.508969 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -631.545804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.545804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.614074 (E_RNA) where: Base-Base interactions energy: -462.102 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.044 local terms energy: -169.928274 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -630.724939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.724939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.828419 (E_RNA) where: Base-Base interactions energy: -466.035 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.792437 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -52.065 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: 53 Temperature: 1.050000 Total energy: -589.098842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914863 (E_RNA) where: Base-Base interactions energy: -450.610 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.729 local terms energy: -138.576545 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -44.340 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -575.856998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502094 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.957 local terms energy: -136.626831 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -560.609093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560452 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -152.612 Base-Backbone interact. energy: 2.497 local terms energy: -150.786914 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -532.966314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.966314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514968 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.737 local terms energy: -141.322538 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -523.793398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.793398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035755 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.612 local terms energy: -118.705420 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -481.867559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813769 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.301 local terms energy: -132.747857 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 6.946 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -509.878786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.878786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821487 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -142.204 Base-Backbone interact. energy: -1.688 local terms energy: -139.261173 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 7.943 (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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -650.507179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.507179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.977989 (E_RNA) where: Base-Base interactions energy: -476.569 where: short stacking energy: -182.759 Base-Backbone interact. energy: -0.008 local terms energy: -174.401911 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -630.746168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.746168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.082831 (E_RNA) where: Base-Base interactions energy: -479.113 where: short stacking energy: -183.461 Base-Backbone interact. energy: -0.000 local terms energy: -153.355387 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -627.151563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.151563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.687272 (E_RNA) where: Base-Base interactions energy: -461.702 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.002 local terms energy: -165.982602 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -594.902383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130435 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.110 local terms energy: -159.368170 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -573.679053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230235 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -163.605 Base-Backbone interact. energy: 3.808 local terms energy: -142.901181 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -561.783262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903125 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.052 local terms energy: -142.582391 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -40.564 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -523.443132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.498108 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -140.719 Base-Backbone interact. energy: 2.273 local terms energy: -127.599230 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -37.382 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -523.504373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.504373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.729560 (E_RNA) where: Base-Base interactions energy: -406.479 where: short stacking energy: -152.627 Base-Backbone interact. energy: 0.397 local terms energy: -119.647096 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -542.252279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.056703 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -152.987 Base-Backbone interact. energy: 0.614 local terms energy: -132.198747 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -37.508 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: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -487.878904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.878904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034516 (E_RNA) where: Base-Base interactions energy: -370.604 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.404 local terms energy: -126.151051 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -643.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.769935 (E_RNA) where: Base-Base interactions energy: -478.235 where: short stacking energy: -183.612 Base-Backbone interact. energy: -0.212 local terms energy: -165.323035 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.574 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -637.845799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.845799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.969864 (E_RNA) where: Base-Base interactions energy: -476.667 where: short stacking energy: -184.841 Base-Backbone interact. energy: -0.042 local terms energy: -161.260764 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -638.523055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.523055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.630072 (E_RNA) where: Base-Base interactions energy: -473.565 where: short stacking energy: -179.561 Base-Backbone interact. energy: -0.000 local terms energy: -165.064759 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -582.712865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189122 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -167.981 Base-Backbone interact. energy: 1.511 local terms energy: -141.837433 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -573.030361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388799 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.523 local terms energy: -141.888146 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -525.528882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.207216 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.748 local terms energy: -146.403066 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 7.678 (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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -565.785711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765491 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -160.832 Base-Backbone interact. energy: 1.031 local terms energy: -140.364188 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -535.938267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.938267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286585 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -141.763 Base-Backbone interact. energy: 2.393 local terms energy: -141.990591 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 3.348 (S_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: 55 Temperature: 1.300000 Total energy: -526.608638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.608638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.615749 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.659 local terms energy: -126.828365 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.662 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: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -498.620123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.596005 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.029 local terms energy: -127.602574 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 4.976 (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: 56 Temperature: 0.900000 Total energy: -636.469601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.469601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.882912 (E_RNA) where: Base-Base interactions energy: -468.330 where: short stacking energy: -185.357 Base-Backbone interact. energy: -0.048 local terms energy: -169.262875 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -627.342097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.342097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.787247 (E_RNA) where: Base-Base interactions energy: -466.826 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.280 local terms energy: -160.681677 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.772 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -628.934129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.934129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.108719 (E_RNA) where: Base-Base interactions energy: -466.569 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.001 local terms energy: -162.538686 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -585.287893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482228 (E_RNA) where: Base-Base interactions energy: -447.848 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.389 local terms energy: -137.245187 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -574.529342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037218 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -155.373 Base-Backbone interact. energy: 2.146 local terms energy: -142.378379 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -525.848933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.848933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623534 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.184 local terms energy: -136.005703 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 10.775 (S_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: 56 Temperature: 1.200000 Total energy: -552.143624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684193 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -161.692 Base-Backbone interact. energy: 0.384 local terms energy: -129.287446 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -41.736 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -537.366619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.366619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469365 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.307 local terms energy: -146.307470 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -518.676093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.676093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.392494 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.295 local terms energy: -133.414616 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -485.238796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.238796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.597894 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.496 local terms energy: -138.144916 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 13.359 (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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -643.204668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.204668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.521277 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.001 local terms energy: -171.444853 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -632.520660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.520660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.608820 (E_RNA) where: Base-Base interactions energy: -470.433 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.238 local terms energy: -161.937334 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.582 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: 57 Temperature: 1.000000 Total energy: -631.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.937520 (E_RNA) where: Base-Base interactions energy: -473.115 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.332 local terms energy: -158.491049 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.082 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: 57 Temperature: 1.050000 Total energy: -590.125066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650462 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.478 local terms energy: -146.182867 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -44.807 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -570.689045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225408 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -161.584 Base-Backbone interact. energy: 3.052 local terms energy: -139.385309 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -37.008 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -563.204473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653943 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.425 local terms energy: -135.857610 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -512.989402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.989402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297431 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.189 local terms energy: -137.413735 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -542.109125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120247 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.702 local terms energy: -123.390565 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 4.011 (S_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: 57 Temperature: 1.300000 Total energy: -520.242293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.242293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579160 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.354 local terms energy: -135.389043 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -501.521493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.498347 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.479 local terms energy: -136.996082 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -639.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.167943 (E_RNA) where: Base-Base interactions energy: -469.941 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.003 local terms energy: -170.280253 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -636.735027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.735027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913943 (E_RNA) where: Base-Base interactions energy: -467.629 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.000 local terms energy: -169.284866 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.457 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -612.991829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.991829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.182277 (E_RNA) where: Base-Base interactions energy: -456.711 where: short stacking energy: -169.073 Base-Backbone interact. energy: 0.563 local terms energy: -157.034274 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.168 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -626.802387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.802387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.837782 (E_RNA) where: Base-Base interactions energy: -460.866 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.053 local terms energy: -165.918659 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -578.673755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719254 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -169.269 Base-Backbone interact. energy: 1.646 local terms energy: -130.469983 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -565.666980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386399 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -160.928 Base-Backbone interact. energy: 1.600 local terms energy: -142.854742 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -541.063554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753496 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -158.296 Base-Backbone interact. energy: -1.326 local terms energy: -132.230289 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -39.492 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -510.276003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025593 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.108 local terms energy: -134.776685 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -514.125215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.125215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205963 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -144.584 Base-Backbone interact. energy: 0.871 local terms energy: -125.995724 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -487.574092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.574092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562692 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -141.803 Base-Backbone interact. energy: -0.453 local terms energy: -122.108440 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -638.646648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.646648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.870276 (E_RNA) where: Base-Base interactions energy: -470.036 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.025 local terms energy: -168.858007 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -639.185397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.185397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.207134 (E_RNA) where: Base-Base interactions energy: -471.070 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.000 local terms energy: -168.136885 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -605.650380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.650380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867796 (E_RNA) where: Base-Base interactions energy: -452.428 where: short stacking energy: -169.440 Base-Backbone interact. energy: -1.652 local terms energy: -151.788467 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -625.032579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.032579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.204656 (E_RNA) where: Base-Base interactions energy: -460.318 where: short stacking energy: -177.250 Base-Backbone interact. energy: -0.001 local terms energy: -164.885471 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -577.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575787 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -163.218 Base-Backbone interact. energy: 10.546 local terms energy: -151.298814 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.628 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -576.588220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492194 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.122 local terms energy: -137.919619 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.649 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -542.397277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281175 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -153.484 Base-Backbone interact. energy: 0.841 local terms energy: -141.985715 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -538.725293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.725293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895335 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.666 local terms energy: -137.463335 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -493.184718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185032 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.114 local terms energy: -131.349206 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 8.000 (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: 59 Temperature: 1.350000 Total energy: -506.943347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026366 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.824 local terms energy: -134.665604 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -633.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.529005 (E_RNA) where: Base-Base interactions energy: -471.140 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.305 local terms energy: -162.168873 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -634.893333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.893333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.018226 (E_RNA) where: Base-Base interactions energy: -470.176 where: short stacking energy: -181.696 Base-Backbone interact. energy: -0.124 local terms energy: -164.718415 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -629.734090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.734090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.900409 (E_RNA) where: Base-Base interactions energy: -471.848 where: short stacking energy: -178.893 Base-Backbone interact. energy: -0.000 local terms energy: -158.052343 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -601.834883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980085 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -170.419 Base-Backbone interact. energy: 2.078 local terms energy: -149.810144 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -45.340 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: 60 Temperature: 1.100000 Total energy: -578.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.408552 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.779 local terms energy: -146.498608 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.420 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -563.869359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509846 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -155.559 Base-Backbone interact. energy: 4.886 local terms energy: -138.869671 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -542.644351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.685340 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -152.777 Base-Backbone interact. energy: -1.405 local terms energy: -135.973461 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 8.041 (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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -524.530486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.530486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174161 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.363 local terms energy: -138.162124 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -502.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695398 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -142.911 Base-Backbone interact. energy: 0.050 local terms energy: -139.595734 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -490.706180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.706180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.259935 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.409 local terms energy: -127.397097 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -635.610373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.610373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.778369 (E_RNA) where: Base-Base interactions energy: -474.001 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.004 local terms energy: -163.293796 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -628.533764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.533764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.692464 (E_RNA) where: Base-Base interactions energy: -469.267 where: short stacking energy: -179.456 Base-Backbone interact. energy: -0.001 local terms energy: -159.424780 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -632.619150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.619150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.070738 (E_RNA) where: Base-Base interactions energy: -468.637 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.433081 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -592.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096065 (E_RNA) where: Base-Base interactions energy: -455.984 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.331 local terms energy: -136.781162 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -560.642456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180690 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.196 local terms energy: -137.227618 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -38.012 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: 61 Temperature: 1.150000 Total energy: -568.205796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030963 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -164.202 Base-Backbone interact. energy: 0.008 local terms energy: -146.335252 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -546.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134829 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -153.021 Base-Backbone interact. energy: 0.254 local terms energy: -139.854077 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -543.015697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110704 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.137 local terms energy: -135.731601 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -508.409038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.858341 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.788 local terms energy: -133.764843 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 8.449 (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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -482.253617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.253617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.753962 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.306 local terms energy: -129.557756 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -642.580916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.580916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.829423 (E_RNA) where: Base-Base interactions energy: -477.142 where: short stacking energy: -183.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.687150 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -627.233385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.233385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.700510 (E_RNA) where: Base-Base interactions energy: -472.094 where: short stacking energy: -181.354 Base-Backbone interact. energy: -0.148 local terms energy: -156.418281 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -627.240840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.240840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.517578 (E_RNA) where: Base-Base interactions energy: -463.167 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.008 local terms energy: -164.342841 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.978 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -605.332282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500775 (E_RNA) where: Base-Base interactions energy: -452.176 where: short stacking energy: -170.142 Base-Backbone interact. energy: 0.471 local terms energy: -153.795708 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -556.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620342 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.681 local terms energy: -142.789264 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -566.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021114 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.669 local terms energy: -151.751040 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -558.227509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007106 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.213 local terms energy: -140.509296 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -544.189481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.250078 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -150.295 Base-Backbone interact. energy: 0.344 local terms energy: -142.003883 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -488.866251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.370936 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.366 local terms energy: -124.628505 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -509.729054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.729054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.284653 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.921 local terms energy: -137.188369 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -640.475968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.475968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.623664 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -184.060 Base-Backbone interact. energy: -0.001 local terms energy: -163.431040 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.835 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: 63 Temperature: 0.950000 Total energy: -633.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.845210 (E_RNA) where: Base-Base interactions energy: -474.933 where: short stacking energy: -181.115 Base-Backbone interact. energy: -0.006 local terms energy: -159.082818 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -629.929019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.929019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.287403 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.163 local terms energy: -160.900796 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -596.674315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071558 (E_RNA) where: Base-Base interactions energy: -448.111 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.332 local terms energy: -148.628968 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -44.983 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -552.556791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597451 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.445 local terms energy: -143.795399 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 2.041 (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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -565.673795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152140 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.392 local terms energy: -129.394685 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -550.785241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510952 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -151.083 Base-Backbone interact. energy: 0.276 local terms energy: -138.636476 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -548.744565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.744565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.083250 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -153.244 Base-Backbone interact. energy: 2.198 local terms energy: -129.978626 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.223 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: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -489.362198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.362198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838361 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -138.932 Base-Backbone interact. energy: -1.466 local terms energy: -122.866014 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -38.585 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -506.309578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.309578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866872 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -148.017 Base-Backbone interact. energy: 0.288 local terms energy: -126.521202 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -635.469134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.586071 (E_RNA) where: Base-Base interactions energy: -466.739 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.003 local terms energy: -168.920570 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -635.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.781090 (E_RNA) where: Base-Base interactions energy: -468.794 where: short stacking energy: -181.754 Base-Backbone interact. energy: -0.041 local terms energy: -166.945943 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.811 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -635.067303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.067303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.391906 (E_RNA) where: Base-Base interactions energy: -467.773 where: short stacking energy: -183.106 Base-Backbone interact. energy: -0.002 local terms energy: -167.616660 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.138 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -600.976988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482754 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.546 local terms energy: -151.867493 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -44.322 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -555.306518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.306518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851197 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -156.855 Base-Backbone interact. energy: 0.009 local terms energy: -138.167005 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -560.211143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816567 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -152.758 Base-Backbone interact. energy: -2.477 local terms energy: -141.199589 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -41.268 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -556.307170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938149 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -155.646 Base-Backbone interact. energy: 0.679 local terms energy: -145.939975 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -539.244484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861673 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -150.147 Base-Backbone interact. energy: 5.617 local terms energy: -131.090691 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -519.487771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413871 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.797 local terms energy: -138.425065 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -489.034445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.034445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093443 (E_RNA) where: Base-Base interactions energy: -376.197 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.898 local terms energy: -116.998069 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 5.059 (S_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: 65 Temperature: 0.900000 Total energy: -635.276761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.428944 (E_RNA) where: Base-Base interactions energy: -466.766 where: short stacking energy: -177.792 Base-Backbone interact. energy: -0.717 local terms energy: -167.945298 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -641.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.347396 (E_RNA) where: Base-Base interactions energy: -474.409 where: short stacking energy: -180.589 Base-Backbone interact. energy: -0.397 local terms energy: -166.541438 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -625.046438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.046438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.228145 (E_RNA) where: Base-Base interactions energy: -467.829 where: short stacking energy: -180.681 Base-Backbone interact. energy: -0.013 local terms energy: -157.385623 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.069 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: 65 Temperature: 1.050000 Total energy: -601.065264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352997 (E_RNA) where: Base-Base interactions energy: -456.742 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.715 local terms energy: -143.896075 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -44.515 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -556.696598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064167 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.358 local terms energy: -134.848981 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 3.368 (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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -565.230917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597976 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.279 local terms energy: -139.022458 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -557.719809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536067 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -162.286 Base-Backbone interact. energy: -1.288 local terms energy: -137.007930 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -546.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500189 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -144.496 Base-Backbone interact. energy: 1.670 local terms energy: -133.461014 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -490.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.583638 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.341 local terms energy: -121.685219 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -479.224711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.224711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.983657 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.671 local terms energy: -113.431648 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -637.996358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.996358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.424450 (E_RNA) where: Base-Base interactions energy: -476.321 where: short stacking energy: -177.205 Base-Backbone interact. energy: -0.001 local terms energy: -162.102170 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -627.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.261830 (E_RNA) where: Base-Base interactions energy: -471.972 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.009 local terms energy: -156.149971 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -601.164787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230198 (E_RNA) where: Base-Base interactions energy: -459.296 where: short stacking energy: -167.703 Base-Backbone interact. energy: -1.128 local terms energy: -140.806033 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -622.770223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.770223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.915935 (E_RNA) where: Base-Base interactions energy: -471.209 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.157 local terms energy: -151.550551 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -571.673242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264604 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.648 local terms energy: -140.267262 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -547.860650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636866 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.315 local terms energy: -134.300832 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -42.686 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -536.861112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.304084 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -143.255 Base-Backbone interact. energy: -1.426 local terms energy: -139.243982 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -545.386079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.386079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.523996 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.059 local terms energy: -124.532318 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -39.706 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -479.689830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.689830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.936814 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.524 local terms energy: -115.841772 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -493.255242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803737 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.954 local terms energy: -119.814932 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 6.548 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -646.732622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.732622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.943215 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -187.525 Base-Backbone interact. energy: -0.000 local terms energy: -166.881915 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.053 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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -624.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.092102 (E_RNA) where: Base-Base interactions energy: -465.427 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.123 local terms energy: -160.310600 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -608.508417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.508417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810723 (E_RNA) where: Base-Base interactions energy: -461.987 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.383 local terms energy: -146.441092 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -618.731793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.731793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.940488 (E_RNA) where: Base-Base interactions energy: -461.318 where: short stacking energy: -176.766 Base-Backbone interact. energy: -0.280 local terms energy: -157.342441 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.440 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -570.629005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961130 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -154.388 Base-Backbone interact. energy: 0.632 local terms energy: -151.919713 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -41.091 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -555.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368310 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.206 local terms energy: -135.792781 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.433 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -544.935001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.935001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659664 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.510 local terms energy: -125.993812 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -552.691047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.064609 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -156.889 Base-Backbone interact. energy: 0.343 local terms energy: -138.696802 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -481.037592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.037592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970962 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.403 local terms energy: -115.337458 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -497.027836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.646772 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.594 local terms energy: -123.863850 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -639.127082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.127082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.238204 (E_RNA) where: Base-Base interactions energy: -474.410 where: short stacking energy: -180.302 Base-Backbone interact. energy: -0.004 local terms energy: -164.823485 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -632.332940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.332940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.495634 (E_RNA) where: Base-Base interactions energy: -474.790 where: short stacking energy: -180.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.704222 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.583 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: 68 Temperature: 1.000000 Total energy: -626.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.559570 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.001 local terms energy: -154.536016 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -51.306 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -613.072892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.072892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.743354 (E_RNA) where: Base-Base interactions energy: -453.964 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.474 local terms energy: -159.305797 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -552.673193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712553 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.406 local terms energy: -145.934261 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -559.913372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921218 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.186 local terms energy: -138.594895 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 2.008 (S_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: 68 Temperature: 1.200000 Total energy: -579.785698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153967 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -163.090 Base-Backbone interact. energy: 0.223 local terms energy: -146.897823 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -41.169 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -534.757855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.054220 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.293 local terms energy: -132.653277 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -485.521798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.744699 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.476 local terms energy: -108.652665 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 7.223 (S_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: 68 Temperature: 1.350000 Total energy: -488.037815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836633 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.483 local terms energy: -115.466901 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -628.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.454935 (E_RNA) where: Base-Base interactions energy: -471.246 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.001 local terms energy: -157.346568 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -629.592683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.592683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.676876 (E_RNA) where: Base-Base interactions energy: -466.780 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.041 local terms energy: -162.855927 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -626.475862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.475862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.689904 (E_RNA) where: Base-Base interactions energy: -474.379 where: short stacking energy: -180.685 Base-Backbone interact. energy: -0.212 local terms energy: -152.099023 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -595.835631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110853 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.577 local terms energy: -147.081800 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.114 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: 69 Temperature: 1.100000 Total energy: -563.146396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530562 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -158.150 Base-Backbone interact. energy: 0.599 local terms energy: -132.061434 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.585 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -575.942064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.527076 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.620 local terms energy: -151.819274 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -550.472945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159008 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.431 local terms energy: -144.731865 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -41.611 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -541.015186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.091512 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.468 local terms energy: -133.354142 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -505.687327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.687327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114274 (E_RNA) where: Base-Base interactions energy: -387.002 where: short stacking energy: -143.962 Base-Backbone interact. energy: -2.036 local terms energy: -119.076055 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -494.528554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.965920 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.240 local terms energy: -136.797643 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -642.078641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.078641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.509690 (E_RNA) where: Base-Base interactions energy: -474.756 where: short stacking energy: -183.081 Base-Backbone interact. energy: -0.001 local terms energy: -167.752862 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -51.244 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -634.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.836852 (E_RNA) where: Base-Base interactions energy: -474.551 where: short stacking energy: -178.666 Base-Backbone interact. energy: -0.002 local terms energy: -160.284404 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -620.233266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.233266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.303105 (E_RNA) where: Base-Base interactions energy: -463.074 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.158 local terms energy: -157.071135 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.071 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -602.922524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.293302 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.399 local terms energy: -155.885200 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -43.948 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -579.107961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487707 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.661 local terms energy: -140.880560 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -566.736008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023603 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -153.997 Base-Backbone interact. energy: 0.120 local terms energy: -147.064410 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -537.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.003745 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -160.945 Base-Backbone interact. energy: 5.208 local terms energy: -122.537749 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -37.378 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -530.367586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.367586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.925401 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -150.495 Base-Backbone interact. energy: 2.211 local terms energy: -141.501464 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -40.018 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -488.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.248614 (E_RNA) where: Base-Base interactions energy: -367.112 where: short stacking energy: -142.105 Base-Backbone interact. energy: -1.098 local terms energy: -128.038951 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -497.738316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.738316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942941 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.992 local terms energy: -118.009274 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -37.331 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -639.066274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.066274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.330261 (E_RNA) where: Base-Base interactions energy: -474.490 where: short stacking energy: -179.677 Base-Backbone interact. energy: -0.123 local terms energy: -164.716993 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -634.037271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.037271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.120823 (E_RNA) where: Base-Base interactions energy: -466.298 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.003 local terms energy: -167.819057 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -619.064776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.064776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.298974 (E_RNA) where: Base-Base interactions energy: -457.252 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.002 local terms energy: -162.044241 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -600.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070867 (E_RNA) where: Base-Base interactions energy: -449.733 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.187 local terms energy: -150.150674 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -569.209409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422067 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -160.916 Base-Backbone interact. energy: 2.407 local terms energy: -144.731259 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -545.786595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693006 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -151.301 Base-Backbone interact. energy: 0.772 local terms energy: -136.018018 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.978 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -552.083371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200091 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.667 local terms energy: -134.620329 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -519.269288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.269288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.954025 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -146.856 Base-Backbone interact. energy: -1.121 local terms energy: -134.003282 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -526.700615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.700615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887587 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.274 local terms energy: -119.688354 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -497.842713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022089 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.879 local terms energy: -122.286893 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 8.179 (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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -637.784063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.784063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.807814 (E_RNA) where: Base-Base interactions energy: -472.782 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.001 local terms energy: -165.024853 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -641.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.173463 (E_RNA) where: Base-Base interactions energy: -481.289 where: short stacking energy: -182.999 Base-Backbone interact. energy: -0.122 local terms energy: -159.762295 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.080 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: 72 Temperature: 1.000000 Total energy: -596.895290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200090 (E_RNA) where: Base-Base interactions energy: -452.027 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.575 local terms energy: -144.597576 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -624.172586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.172586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.337366 (E_RNA) where: Base-Base interactions energy: -460.483 where: short stacking energy: -177.067 Base-Backbone interact. energy: -0.001 local terms energy: -164.341803 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -579.702388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.126475 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -159.060 Base-Backbone interact. energy: 0.852 local terms energy: -147.106568 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -562.188808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558970 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.979 local terms energy: -135.064221 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -553.098483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.276770 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -156.780 Base-Backbone interact. energy: 0.318 local terms energy: -139.465173 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -493.660711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.660711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279584 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.996 local terms energy: -125.538505 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -528.400349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.400349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.215500 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -150.863 Base-Backbone interact. energy: -1.203 local terms energy: -141.106794 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -522.278893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.278893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751185 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -149.070 Base-Backbone interact. energy: 1.061 local terms energy: -137.407803 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -640.995427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.995427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.192310 (E_RNA) where: Base-Base interactions energy: -475.631 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.000 local terms energy: -165.560732 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.250 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -635.896786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.896786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.972411 (E_RNA) where: Base-Base interactions energy: -475.864 where: short stacking energy: -181.437 Base-Backbone interact. energy: -0.041 local terms energy: -160.067277 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -609.595440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.892322 (E_RNA) where: Base-Base interactions energy: -457.273 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.295 local terms energy: -152.324851 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -617.686506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.686506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.826948 (E_RNA) where: Base-Base interactions energy: -469.225 where: short stacking energy: -180.385 Base-Backbone interact. energy: 0.217 local terms energy: -149.394619 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -561.432871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.497511 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.141 local terms energy: -150.554036 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -574.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585261 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -161.248 Base-Backbone interact. energy: 0.621 local terms energy: -142.665749 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -41.448 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -564.946217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242006 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -160.903 Base-Backbone interact. energy: 0.389 local terms energy: -128.432582 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -543.999067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.999067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319086 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -158.302 Base-Backbone interact. energy: -1.469 local terms energy: -134.798437 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -490.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873889 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -143.983 Base-Backbone interact. energy: 1.244 local terms energy: -126.136538 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -507.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754307 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.036 local terms energy: -136.809896 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 7.360 (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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -641.663473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.663473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.050592 (E_RNA) where: Base-Base interactions energy: -475.998 where: short stacking energy: -181.705 Base-Backbone interact. energy: -0.000 local terms energy: -166.052388 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -635.409591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.409591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.652376 (E_RNA) where: Base-Base interactions energy: -465.479 where: short stacking energy: -179.749 Base-Backbone interact. energy: -0.299 local terms energy: -169.874073 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -629.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.164138 (E_RNA) where: Base-Base interactions energy: -468.047 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.001 local terms energy: -161.410432 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -593.529789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758724 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.665 local terms energy: -145.276270 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -571.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112539 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -169.516 Base-Backbone interact. energy: 7.388 local terms energy: -135.511939 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -561.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485861 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -153.529 Base-Backbone interact. energy: 0.615 local terms energy: -146.275851 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -539.800935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573483 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -158.349 Base-Backbone interact. energy: 3.095 local terms energy: -138.740416 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -549.576732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035077 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -151.624 Base-Backbone interact. energy: 0.810 local terms energy: -136.085548 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -503.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.643804 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -142.526 Base-Backbone interact. energy: -1.343 local terms energy: -134.433779 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -514.758688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779322 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.417 local terms energy: -115.241819 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -648.549399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.549399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.661626 (E_RNA) where: Base-Base interactions energy: -477.191 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.000 local terms energy: -171.470624 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -51.057 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: 75 Temperature: 0.950000 Total energy: -634.850770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.850770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.048712 (E_RNA) where: Base-Base interactions energy: -473.769 where: short stacking energy: -183.280 Base-Backbone interact. energy: -0.095 local terms energy: -162.501159 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -626.240558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.240558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.321412 (E_RNA) where: Base-Base interactions energy: -470.882 where: short stacking energy: -180.248 Base-Backbone interact. energy: -0.000 local terms energy: -155.438889 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.794 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: 75 Temperature: 1.050000 Total energy: -576.656193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493221 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -160.734 Base-Backbone interact. energy: 2.336 local terms energy: -150.712785 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -592.305212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471248 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.349 local terms energy: -147.872374 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -43.100 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -546.741527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099657 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.750 local terms energy: -122.282590 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.637 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -547.440039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948245 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -151.675 Base-Backbone interact. energy: 1.237 local terms energy: -131.611537 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -551.913653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221233 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -154.309 Base-Backbone interact. energy: -1.160 local terms energy: -128.171563 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -487.192093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.855361 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -137.192 Base-Backbone interact. energy: -1.130 local terms energy: -137.928517 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -39.225 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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -497.835207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.051670 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.299 local terms energy: -123.059750 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -643.785306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.785306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.926158 (E_RNA) where: Base-Base interactions energy: -476.801 where: short stacking energy: -182.620 Base-Backbone interact. energy: -0.005 local terms energy: -167.333945 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -631.272496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.272496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.474257 (E_RNA) where: Base-Base interactions energy: -467.136 where: short stacking energy: -181.597 Base-Backbone interact. energy: -0.041 local terms energy: -164.297133 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -621.228671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.228671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.359962 (E_RNA) where: Base-Base interactions energy: -460.360 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.998808 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -586.274472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243526 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -166.089 Base-Backbone interact. energy: 1.627 local terms energy: -147.907388 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.520 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -589.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779892 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.479 local terms energy: -147.127550 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -548.548501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328284 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -158.136 Base-Backbone interact. energy: -1.290 local terms energy: -136.991877 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -572.407543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.748297 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -164.288 Base-Backbone interact. energy: 3.978 local terms energy: -142.618680 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -555.483765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038590 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -156.435 Base-Backbone interact. energy: 1.660 local terms energy: -133.075697 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.611329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.611329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092197 (E_RNA) where: Base-Base interactions energy: -359.710 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.115 local terms energy: -125.432605 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -490.628196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.628196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093821 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.834 local terms energy: -116.097041 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 4.466 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -631.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.220548 (E_RNA) where: Base-Base interactions energy: -473.466 where: short stacking energy: -185.137 Base-Backbone interact. energy: -0.001 local terms energy: -159.174178 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -635.364096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.364096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.623635 (E_RNA) where: Base-Base interactions energy: -464.881 where: short stacking energy: -180.045 Base-Backbone interact. energy: -0.290 local terms energy: -170.452561 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -52.661 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -626.924257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.924257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.988727 (E_RNA) where: Base-Base interactions energy: -465.527 where: short stacking energy: -181.381 Base-Backbone interact. energy: -0.280 local terms energy: -161.181489 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -590.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768525 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.017 local terms energy: -149.705574 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -45.705 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -572.380571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994136 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -165.244 Base-Backbone interact. energy: 2.572 local terms energy: -134.705902 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -39.384 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -566.817857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.817857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018684 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -159.610 Base-Backbone interact. energy: 2.138 local terms energy: -138.684614 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -550.608514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097079 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.621 local terms energy: -140.310533 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -498.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.798269 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.117 local terms energy: -115.885169 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -527.386513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367435 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -146.228 Base-Backbone interact. energy: 1.565 local terms energy: -126.765280 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -492.238787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.125927 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.182 local terms energy: -105.882412 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -644.109985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.109985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.157698 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -183.713 Base-Backbone interact. energy: -0.279 local terms energy: -169.081318 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.410 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -634.248115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.248115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.295559 (E_RNA) where: Base-Base interactions energy: -475.457 where: short stacking energy: -179.089 Base-Backbone interact. energy: -0.019 local terms energy: -160.245715 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -634.646792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.646792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.770041 (E_RNA) where: Base-Base interactions energy: -467.883 where: short stacking energy: -180.918 Base-Backbone interact. energy: -0.000 local terms energy: -166.886470 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -590.264522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396184 (E_RNA) where: Base-Base interactions energy: -448.892 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.010 local terms energy: -141.494413 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -45.640 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: 78 Temperature: 1.100000 Total energy: -573.388406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637295 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -159.529 Base-Backbone interact. energy: 0.156 local terms energy: -143.517162 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -41.120 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -562.483237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213408 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.458 local terms energy: -142.653804 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 2.730 (S_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: 78 Temperature: 1.200000 Total energy: -546.439981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.439981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485315 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.648 local terms energy: -130.244288 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -513.537932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.537932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.272564 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.234 local terms energy: -112.871709 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -518.461337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.461337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202876 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -136.582 Base-Backbone interact. energy: -1.532 local terms energy: -126.730005 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -515.583654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.227342 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.319 local terms energy: -126.206220 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -637.808600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.808600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.958369 (E_RNA) where: Base-Base interactions energy: -477.919 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.002 local terms energy: -160.038073 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.319 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -638.507280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.507280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.656947 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -179.964 Base-Backbone interact. energy: -0.001 local terms energy: -168.820109 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -52.419 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -623.726726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.726726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.600120 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -186.672 Base-Backbone interact. energy: -0.493 local terms energy: -154.594293 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -584.872776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248986 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -165.629 Base-Backbone interact. energy: 2.666 local terms energy: -146.400718 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -41.117 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -601.113879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376633 (E_RNA) where: Base-Base interactions energy: -459.932 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.091 local terms energy: -141.353512 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -558.842995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019977 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.370 local terms energy: -135.180819 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 5.177 (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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -554.428998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737010 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -153.004 Base-Backbone interact. energy: 2.218 local terms energy: -142.678860 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -536.522988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.846837 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.524 local terms energy: -130.303976 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -519.102996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.102996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.529101 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -151.894 Base-Backbone interact. energy: 3.646 local terms energy: -147.295270 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -506.795202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.795202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543477 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -144.101 Base-Backbone interact. energy: 5.430 local terms energy: -114.591285 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -638.537989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.537989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.555542 (E_RNA) where: Base-Base interactions energy: -474.440 where: short stacking energy: -181.624 Base-Backbone interact. energy: 0.382 local terms energy: -164.497328 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -642.507371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.507371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.683447 (E_RNA) where: Base-Base interactions energy: -473.990 where: short stacking energy: -184.765 Base-Backbone interact. energy: -0.001 local terms energy: -168.692056 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.836 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: 80 Temperature: 1.000000 Total energy: -599.708503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914433 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.256 local terms energy: -139.869058 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -615.287092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.287092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.346999 (E_RNA) where: Base-Base interactions energy: -464.667 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.003 local terms energy: -150.948042 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -574.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.318488 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -156.397 Base-Backbone interact. energy: -1.196 local terms energy: -147.139125 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -43.956 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -562.457023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.166967 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.525 local terms energy: -138.808712 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -556.496228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541583 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -156.074 Base-Backbone interact. energy: 0.704 local terms energy: -143.349973 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -546.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.794244 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.647 local terms energy: -125.192482 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -519.045084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.045084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.972187 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -150.138 Base-Backbone interact. energy: 2.756 local terms energy: -132.615208 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 4.927 (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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -474.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.808808 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -146.494 Base-Backbone interact. energy: 2.438 local terms energy: -121.711644 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -645.507014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.507014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.808431 (E_RNA) where: Base-Base interactions energy: -483.476 where: short stacking energy: -182.256 Base-Backbone interact. energy: -0.003 local terms energy: -162.329095 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.681 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -631.447083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.447083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.721788 (E_RNA) where: Base-Base interactions energy: -467.638 where: short stacking energy: -181.704 Base-Backbone interact. energy: -0.056 local terms energy: -164.028259 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -601.504455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848335 (E_RNA) where: Base-Base interactions energy: -449.698 where: short stacking energy: -166.216 Base-Backbone interact. energy: -1.302 local terms energy: -150.848308 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -623.396009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.396009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.514352 (E_RNA) where: Base-Base interactions energy: -462.665 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.000 local terms energy: -161.113615 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -582.394604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.201582 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.894 local terms energy: -145.333268 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.212 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -570.679221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147633 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.009 local terms energy: -129.436855 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -44.500 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -559.549950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994363 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.177 local terms energy: -150.239618 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -534.287066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.287066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983091 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -146.593 Base-Backbone interact. energy: 2.955 local terms energy: -135.042649 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 4.696 (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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -522.547973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.547973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.019087 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.545 local terms energy: -137.798684 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -484.632008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.953049 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -134.063 Base-Backbone interact. energy: -1.027 local terms energy: -119.008166 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -641.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.571765 (E_RNA) where: Base-Base interactions energy: -475.937 where: short stacking energy: -182.684 Base-Backbone interact. energy: 0.149 local terms energy: -165.783925 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -637.420271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.420271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.697883 (E_RNA) where: Base-Base interactions energy: -478.324 where: short stacking energy: -186.507 Base-Backbone interact. energy: -0.122 local terms energy: -159.255976 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -626.169051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.169051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.352669 (E_RNA) where: Base-Base interactions energy: -467.993 where: short stacking energy: -181.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.757122 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -580.216729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757354 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -166.393 Base-Backbone interact. energy: 2.915 local terms energy: -147.093629 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -41.085 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -598.631319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.631319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973072 (E_RNA) where: Base-Base interactions energy: -452.804 where: short stacking energy: -168.270 Base-Backbone interact. energy: 1.416 local terms energy: -147.585000 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -43.549 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -576.096159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551203 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.003 local terms energy: -131.815584 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -566.072818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581059 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -159.959 Base-Backbone interact. energy: 1.206 local terms energy: -144.338913 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -551.580817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773064 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -147.569 Base-Backbone interact. energy: 1.229 local terms energy: -144.766648 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -484.431092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.431092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766156 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.338 local terms energy: -127.144617 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -531.883668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.883668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775827 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.450 local terms energy: -132.752213 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -39.901 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: 83 Temperature: 0.900000 Total energy: -632.903192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.903192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.903192 (E_RNA) where: Base-Base interactions energy: -471.965 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.005 local terms energy: -160.933397 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -633.237854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.237854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443975 (E_RNA) where: Base-Base interactions energy: -465.623 where: short stacking energy: -181.535 Base-Backbone interact. energy: -0.158 local terms energy: -167.663039 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.139 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: 83 Temperature: 1.000000 Total energy: -626.914084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.914084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.280883 (E_RNA) where: Base-Base interactions energy: -469.758 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.000 local terms energy: -158.087081 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -591.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245706 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.861 local terms energy: -149.146372 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -576.765666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341985 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.268 local terms energy: -138.320562 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -573.907782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970012 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.006 local terms energy: -138.659779 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -43.129 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -569.585610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225503 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -159.915 Base-Backbone interact. energy: 0.369 local terms energy: -146.358060 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -541.712923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241986 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.259 local terms energy: -131.164114 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -491.039296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.994179 (E_RNA) where: Base-Base interactions energy: -375.725 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.289 local terms energy: -121.979881 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 6.955 (S_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: 83 Temperature: 1.350000 Total energy: -510.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.026570 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.557 local terms energy: -122.316357 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 5.028 (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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -638.310807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.310807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.522903 (E_RNA) where: Base-Base interactions energy: -472.213 where: short stacking energy: -180.844 Base-Backbone interact. energy: -0.210 local terms energy: -166.100046 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -48.837 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -633.537617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.537617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.738458 (E_RNA) where: Base-Base interactions energy: -472.041 where: short stacking energy: -180.442 Base-Backbone interact. energy: -0.935 local terms energy: -160.916614 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -626.499765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.499765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.812119 (E_RNA) where: Base-Base interactions energy: -467.395 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.041 local terms energy: -159.858641 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -589.572956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656258 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -160.394 Base-Backbone interact. energy: 0.171 local terms energy: -144.531987 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -44.335 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -585.832347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864658 (E_RNA) where: Base-Base interactions energy: -447.999 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.407 local terms energy: -137.459006 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -569.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521246 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.156 local terms energy: -142.681992 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -40.200 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -553.488820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725972 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -161.999 Base-Backbone interact. energy: 3.277 local terms energy: -135.232043 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -545.591099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.591099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372017 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -154.651 Base-Backbone interact. energy: -1.024 local terms energy: -142.936308 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.781 (S_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: 84 Temperature: 1.300000 Total energy: -532.291375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830582 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.874 local terms energy: -126.841030 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -38.740 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -475.676906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.676906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478688 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.052 local terms energy: -130.900886 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -644.506286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.506286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.795362 (E_RNA) where: Base-Base interactions energy: -473.088 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.238 local terms energy: -171.468893 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.518 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -635.350688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.350688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.583649 (E_RNA) where: Base-Base interactions energy: -470.105 where: short stacking energy: -181.781 Base-Backbone interact. energy: -0.002 local terms energy: -165.477177 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.136 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -617.176317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.176317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504973 (E_RNA) where: Base-Base interactions energy: -467.518 where: short stacking energy: -178.520 Base-Backbone interact. energy: -0.046 local terms energy: -151.570219 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -591.298123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732215 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.130 local terms energy: -148.940536 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.548 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -593.986530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231616 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.679 local terms energy: -147.168337 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -564.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339705 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -153.780 Base-Backbone interact. energy: -1.002 local terms energy: -137.138509 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -544.131200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627438 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.264 local terms energy: -131.937912 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -40.159 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -548.921628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286999 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.640 local terms energy: -139.908737 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.002 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -546.960782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307953 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.317 local terms energy: -132.675648 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -459.413838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501635 (E_RNA) where: Base-Base interactions energy: -351.002 where: short stacking energy: -136.646 Base-Backbone interact. energy: 1.520 local terms energy: -119.020275 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -635.235281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.235281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.530659 (E_RNA) where: Base-Base interactions energy: -461.302 where: short stacking energy: -179.265 Base-Backbone interact. energy: -0.001 local terms energy: -174.227621 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -629.903946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.903946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.164673 (E_RNA) where: Base-Base interactions energy: -467.961 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.203390 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -592.316188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746337 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.724 local terms energy: -146.565527 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -617.372684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.372684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.736180 (E_RNA) where: Base-Base interactions energy: -461.609 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.156 local terms energy: -156.665655 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -590.708032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042189 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.013 local terms energy: -152.327800 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -567.584858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.584858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600306 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -157.141 Base-Backbone interact. energy: 2.854 local terms energy: -140.572609 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.282 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -567.418416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408738 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.496 local terms energy: -144.378879 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -550.029764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358289 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -149.328 Base-Backbone interact. energy: 0.617 local terms energy: -130.234928 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -540.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873857 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -146.440 Base-Backbone interact. energy: 0.795 local terms energy: -135.112808 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -472.715313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.715313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.379264 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.311 local terms energy: -123.881848 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -639.280256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.280256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.573480 (E_RNA) where: Base-Base interactions energy: -474.826 where: short stacking energy: -184.504 Base-Backbone interact. energy: -0.008 local terms energy: -164.739367 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -629.560281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.160705 (E_RNA) where: Base-Base interactions energy: -470.341 where: short stacking energy: -180.714 Base-Backbone interact. energy: -0.001 local terms energy: -159.818534 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -606.449220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763566 (E_RNA) where: Base-Base interactions energy: -451.770 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.798 local terms energy: -154.195317 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -593.758401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.758401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079415 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -147.383827 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -612.355774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466780 (E_RNA) where: Base-Base interactions energy: -452.166 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.000 local terms energy: -160.300722 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -570.589044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480622 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.691 local terms energy: -138.354035 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -38.481 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: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -551.423129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.423129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064446 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -154.844 Base-Backbone interact. energy: -1.006 local terms energy: -131.529928 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -543.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117255 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.726 local terms energy: -129.028213 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -532.294721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682043 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -157.832 Base-Backbone interact. energy: 3.471 local terms energy: -121.966825 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -499.429390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.429390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658269 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -139.237 Base-Backbone interact. energy: 1.488 local terms energy: -122.284124 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -638.110250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.110250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.354119 (E_RNA) where: Base-Base interactions energy: -466.782 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.000 local terms energy: -171.571991 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -640.604657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.604657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.717223 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -184.616 Base-Backbone interact. energy: -0.244 local terms energy: -165.091410 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -52.803 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -610.625802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.625802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994795 (E_RNA) where: Base-Base interactions energy: -452.851 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.159 local terms energy: -157.985036 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -594.018305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484862 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.746 local terms energy: -150.117597 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -601.680557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410635 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -152.780596 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -559.593429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270273 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.077 local terms energy: -134.278759 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -573.421156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876312 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.778 local terms energy: -141.164259 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -43.659 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -559.392604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105751 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -156.855 Base-Backbone interact. energy: 3.558 local terms energy: -138.973059 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -504.280675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.535415 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -143.274 Base-Backbone interact. energy: 0.577 local terms energy: -127.792851 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -529.883153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768760 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -154.041 Base-Backbone interact. energy: 1.803 local terms energy: -127.205656 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -639.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.956934 (E_RNA) where: Base-Base interactions energy: -470.566 where: short stacking energy: -181.194 Base-Backbone interact. energy: -0.000 local terms energy: -169.390256 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -617.004715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190581 (E_RNA) where: Base-Base interactions energy: -464.253 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.001 local terms energy: -152.936656 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.128 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -623.715866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.715866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.055276 (E_RNA) where: Base-Base interactions energy: -462.471 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.003 local terms energy: -161.581013 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -606.212258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.386444 (E_RNA) where: Base-Base interactions energy: -462.792 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.167 local terms energy: -143.427758 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -583.729148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136401 (E_RNA) where: Base-Base interactions energy: -447.461 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.473 local terms energy: -136.202787 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -560.252629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536018 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -160.472 Base-Backbone interact. energy: -1.260 local terms energy: -133.152370 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -565.256285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577601 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -159.628 Base-Backbone interact. energy: 0.758 local terms energy: -138.827304 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -506.706599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.706599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.451849 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.646 local terms energy: -124.916341 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -510.840345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570374 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.399 local terms energy: -116.174854 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -541.543108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074382 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.697 local terms energy: -141.879566 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -624.378202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.378202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.398384 (E_RNA) where: Base-Base interactions energy: -463.577 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.293 local terms energy: -160.528069 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -634.723757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.723757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.928600 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.004 local terms energy: -167.286019 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -619.467222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.467222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.650908 (E_RNA) where: Base-Base interactions energy: -461.222 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.001 local terms energy: -158.428753 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -47.561 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -616.763060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.305895 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.003 local terms energy: -157.144177 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.176 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -593.007144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393994 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.826 local terms energy: -137.073693 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -583.665743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785962 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -165.011 Base-Backbone interact. energy: -1.134 local terms energy: -141.618772 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -44.362 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: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -506.136918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.136918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802447 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.053 local terms energy: -133.025948 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.368 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -545.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080128 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.038 local terms energy: -132.483161 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -560.661934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.661934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151215 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.108 local terms energy: -135.372053 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -530.801648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.606012 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -140.992 Base-Backbone interact. energy: -1.124 local terms energy: -134.175019 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -624.638841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.638841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.916053 (E_RNA) where: Base-Base interactions energy: -456.053 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.001 local terms energy: -168.862138 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.862 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -631.466199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.466199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.878047 (E_RNA) where: Base-Base interactions energy: -474.960 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.571 local terms energy: -157.552410 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -620.687821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.687821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.981687 (E_RNA) where: Base-Base interactions energy: -464.964 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.002 local terms energy: -158.491482 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -613.673164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.856239 (E_RNA) where: Base-Base interactions energy: -458.532 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.002 local terms energy: -155.322129 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -582.286259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542090 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -167.412 Base-Backbone interact. energy: -1.240 local terms energy: -144.085874 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -572.053604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716459 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.823 local terms energy: -141.040668 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -46.410 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: 91 Temperature: 1.200000 Total energy: -510.776257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718205 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -137.724 Base-Backbone interact. energy: 1.659 local terms energy: -127.347446 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -37.252 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -567.362925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.362925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743262 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -159.156 Base-Backbone interact. energy: 1.018 local terms energy: -135.735170 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -527.674188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.925818 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -149.999 Base-Backbone interact. energy: 0.173 local terms energy: -136.430784 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -37.929 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -536.548101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167457 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -149.017 Base-Backbone interact. energy: 1.342 local terms energy: -130.080008 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -632.818196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.818196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963094 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -183.332 Base-Backbone interact. energy: -0.045 local terms energy: -154.089633 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -630.755130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.755130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.023215 (E_RNA) where: Base-Base interactions energy: -463.617 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.001 local terms energy: -167.787508 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -631.579745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.579745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.735279 (E_RNA) where: Base-Base interactions energy: -471.527 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.002 local terms energy: -162.598496 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -619.437372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.437372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.527021 (E_RNA) where: Base-Base interactions energy: -466.138 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.280 local terms energy: -153.108968 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -581.688820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796306 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -165.721 Base-Backbone interact. energy: 0.874 local terms energy: -139.642313 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.510 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -576.494801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321217 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.364 local terms energy: -141.486494 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -562.678332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218713 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -158.779 Base-Backbone interact. energy: -1.160 local terms energy: -137.129049 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -527.058666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814994 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -145.595 Base-Backbone interact. energy: 1.830 local terms energy: -131.892279 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -538.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557184 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.187 local terms energy: -128.750413 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -37.362 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -526.624970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.624970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.406980 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -146.926 Base-Backbone interact. energy: 10.227 local terms energy: -130.364071 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -626.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.900547 (E_RNA) where: Base-Base interactions energy: -463.484 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.629 local terms energy: -162.787709 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -44.822 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -625.885744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.885744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.309964 (E_RNA) where: Base-Base interactions energy: -472.282 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.012 local terms energy: -155.751500 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -623.598913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.598913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883267 (E_RNA) where: Base-Base interactions energy: -462.629 where: short stacking energy: -179.858 Base-Backbone interact. energy: -0.001 local terms energy: -162.955516 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -610.715044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.945892 (E_RNA) where: Base-Base interactions energy: -456.082 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.156 local terms energy: -155.309476 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -582.285526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.285526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730094 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.639 local terms energy: -140.215943 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -577.566712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.735097 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.444 local terms energy: -137.057908 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -568.766397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836298 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.759 local terms energy: -144.896458 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -44.888 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -532.979706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.406839 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -154.484 Base-Backbone interact. energy: 0.237 local terms energy: -130.958393 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.636 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -525.069359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592803 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.168 local terms energy: -134.514139 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -537.093544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.093544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459659 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.705 local terms energy: -120.777128 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 3.366 (S_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: -636.200241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.200241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.319259 (E_RNA) where: Base-Base interactions energy: -470.474 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.001 local terms energy: -165.844978 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -46.090 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -633.924079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.924079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.174242 (E_RNA) where: Base-Base interactions energy: -467.878 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.705 local terms energy: -166.148330 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -634.221941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.221941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.362653 (E_RNA) where: Base-Base interactions energy: -470.932 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.003 local terms energy: -163.428068 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -630.817929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.040485 (E_RNA) where: Base-Base interactions energy: -471.052 where: short stacking energy: -183.484 Base-Backbone interact. energy: -0.003 local terms energy: -161.568318 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -578.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007761 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -162.994 Base-Backbone interact. energy: 1.824 local terms energy: -156.939802 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -578.196451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169957 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -158.507 Base-Backbone interact. energy: -1.341 local terms energy: -150.411110 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -44.450 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -576.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969801 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.915 local terms energy: -134.913354 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -534.191099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.191099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479090 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -155.744 Base-Backbone interact. energy: 6.259 local terms energy: -130.826705 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -39.934 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -544.298829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720628 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -150.948 Base-Backbone interact. energy: 0.055 local terms energy: -137.278414 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -532.114497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439266 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.561 local terms energy: -136.315589 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -636.747551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.747551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.937039 (E_RNA) where: Base-Base interactions energy: -472.088 where: short stacking energy: -178.310 Base-Backbone interact. energy: -0.001 local terms energy: -164.848358 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -634.991128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.067175 (E_RNA) where: Base-Base interactions energy: -479.489 where: short stacking energy: -183.513 Base-Backbone interact. energy: -0.156 local terms energy: -155.421554 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.496 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -623.435840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.435840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.865509 (E_RNA) where: Base-Base interactions energy: -469.265 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.166 local terms energy: -154.434833 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -616.454700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.454700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.765708 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.006 local terms energy: -154.422509 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -577.450412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.818300 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -161.030 Base-Backbone interact. energy: 2.853 local terms energy: -152.205868 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -38.888 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -582.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239958 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.524 local terms energy: -136.415941 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -45.848 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -587.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942722 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.359 local terms energy: -152.207759 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -541.740569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804810 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -158.236 Base-Backbone interact. energy: 2.755 local terms energy: -130.735560 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -537.805037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359169 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -152.579 Base-Backbone interact. energy: 0.860 local terms energy: -127.059668 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -511.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959208 (E_RNA) where: Base-Base interactions energy: -390.582 where: short stacking energy: -145.947 Base-Backbone interact. energy: 0.112 local terms energy: -124.488763 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 3.124 (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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -637.399806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.399806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.568311 (E_RNA) where: Base-Base interactions energy: -470.418 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.002 local terms energy: -167.156894 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -637.884730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.884730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.938601 (E_RNA) where: Base-Base interactions energy: -473.836 where: short stacking energy: -180.294 Base-Backbone interact. energy: -0.003 local terms energy: -164.099722 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -633.568913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.568913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.726902 (E_RNA) where: Base-Base interactions energy: -467.011 where: short stacking energy: -178.956 Base-Backbone interact. energy: -0.003 local terms energy: -166.713355 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -623.839213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.839213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.898965 (E_RNA) where: Base-Base interactions energy: -462.304 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.006 local terms energy: -161.588234 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -594.732050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987485 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -167.466 Base-Backbone interact. energy: 0.764 local terms energy: -150.306110 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.425123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705608 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.083 local terms energy: -142.713800 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -553.817258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986946 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.554 local terms energy: -127.397767 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -34.613 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -576.401939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653862 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -167.605 Base-Backbone interact. energy: 0.556 local terms energy: -138.749351 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -522.021371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.021371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183466 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.346 local terms energy: -122.462320 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -538.943613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.442685 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.170 local terms energy: -140.864668 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -640.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.060986 (E_RNA) where: Base-Base interactions energy: -477.067 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.002 local terms energy: -163.991895 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -637.888142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.034168 (E_RNA) where: Base-Base interactions energy: -471.699 where: short stacking energy: -178.322 Base-Backbone interact. energy: -0.000 local terms energy: -166.334932 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.835 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -635.701571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.701571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.831587 (E_RNA) where: Base-Base interactions energy: -476.032 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.041 local terms energy: -160.610227 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -608.419902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723783 (E_RNA) where: Base-Base interactions energy: -454.281 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.211 local terms energy: -154.354701 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -579.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.339266 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -160.001 Base-Backbone interact. energy: 1.143 local terms energy: -152.820616 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -568.412842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664962 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.604 local terms energy: -144.753132 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -559.327624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706785 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -156.246 Base-Backbone interact. energy: 0.646 local terms energy: -130.920380 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -549.236835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293283 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -149.990 Base-Backbone interact. energy: 1.220 local terms energy: -139.781858 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -572.109522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724781 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.459 local terms energy: -145.542281 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -536.020673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.607969 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -158.542 Base-Backbone interact. energy: 3.086 local terms energy: -133.571558 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -637.453229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.453229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602801 (E_RNA) where: Base-Base interactions energy: -478.231 where: short stacking energy: -184.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.370567 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.157 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -633.751077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.751077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.916158 (E_RNA) where: Base-Base interactions energy: -469.075 where: short stacking energy: -186.125 Base-Backbone interact. energy: -0.000 local terms energy: -164.840726 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -628.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186485 (E_RNA) where: Base-Base interactions energy: -470.095 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.090279 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.972 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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -621.229269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.229269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.288411 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.619 local terms energy: -164.131167 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.528 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -584.013108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686277 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.085 local terms energy: -152.063429 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -561.472999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.472999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618123 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -159.290 Base-Backbone interact. energy: 1.308 local terms energy: -132.418432 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -573.138683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676098 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -158.336 Base-Backbone interact. energy: 0.914 local terms energy: -146.137571 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.537 (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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -529.936890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.659457 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -144.717 Base-Backbone interact. energy: -1.894 local terms energy: -139.073812 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -531.633683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.202102 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -154.992 Base-Backbone interact. energy: 1.816 local terms energy: -135.241329 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 3.568 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -536.548933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149888 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.358 local terms energy: -120.148341 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.070 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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -637.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.773248 (E_RNA) where: Base-Base interactions energy: -472.173 where: short stacking energy: -179.430 Base-Backbone interact. energy: -0.002 local terms energy: -165.598103 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -647.322976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.322976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.528648 (E_RNA) where: Base-Base interactions energy: -479.568 where: short stacking energy: -181.588 Base-Backbone interact. energy: -0.041 local terms energy: -167.919397 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.370 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: 99 Temperature: 1.000000 Total energy: -628.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.121822 (E_RNA) where: Base-Base interactions energy: -463.344 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.001 local terms energy: -165.777289 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -48.654 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -625.204045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.204045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.269528 (E_RNA) where: Base-Base interactions energy: -467.368 where: short stacking energy: -180.248 Base-Backbone interact. energy: -0.495 local terms energy: -157.406100 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -574.179382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634811 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.341 local terms energy: -141.962975 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -43.865 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: 99 Temperature: 1.150000 Total energy: -578.539903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898089 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -162.646 Base-Backbone interact. energy: 1.219 local terms energy: -151.662230 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -553.346467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.346467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649436 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.498 local terms energy: -130.768421 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -542.529555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677625 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -158.123 Base-Backbone interact. energy: 0.413 local terms energy: -132.732551 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -39.156 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -525.705600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.985696 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.203 local terms energy: -128.400025 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -38.216 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -556.617427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.617427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132932 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.256 local terms energy: -129.855362 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -640.335814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.335814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.464002 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -178.922 Base-Backbone interact. energy: -0.002 local terms energy: -169.217649 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -634.658931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.658931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.723667 (E_RNA) where: Base-Base interactions energy: -473.272 where: short stacking energy: -179.795 Base-Backbone interact. energy: -0.002 local terms energy: -161.449040 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -627.666749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.666749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.887362 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -181.558 Base-Backbone interact. energy: -0.122 local terms energy: -170.713008 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -617.756904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.756904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.921482 (E_RNA) where: Base-Base interactions energy: -465.795 where: short stacking energy: -181.109 Base-Backbone interact. energy: -0.002 local terms energy: -152.124429 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -593.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361056 (E_RNA) where: Base-Base interactions energy: -452.059 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.285 local terms energy: -141.017755 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -564.615725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047583 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.136 local terms energy: -129.811036 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -551.962732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.962732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122959 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -157.744 Base-Backbone interact. energy: 1.505 local terms energy: -127.394025 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -546.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503866 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -150.528 Base-Backbone interact. energy: -1.343 local terms energy: -142.129465 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -553.308362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521732 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -152.007 Base-Backbone interact. energy: 0.536 local terms energy: -132.516024 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -532.628321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.628321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.502677 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.273 local terms energy: -133.520032 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -643.167716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.167716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.340492 (E_RNA) where: Base-Base interactions energy: -473.362 where: short stacking energy: -181.119 Base-Backbone interact. energy: -0.001 local terms energy: -169.977589 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -49.947 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -638.310729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.310729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.466086 (E_RNA) where: Base-Base interactions energy: -476.112 where: short stacking energy: -183.828 Base-Backbone interact. energy: -0.476 local terms energy: -161.878231 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.750 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -632.967230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.967230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.101537 (E_RNA) where: Base-Base interactions energy: -478.807 where: short stacking energy: -184.904 Base-Backbone interact. energy: -0.126 local terms energy: -155.217033 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -599.244655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405408 (E_RNA) where: Base-Base interactions energy: -449.019 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.907 local terms energy: -149.479679 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -616.156649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.495198 (E_RNA) where: Base-Base interactions energy: -463.709 where: short stacking energy: -184.299 Base-Backbone interact. energy: -0.001 local terms energy: -152.785139 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.182 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -564.079776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387476 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.024 local terms energy: -144.261812 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -40.562 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -563.640027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040732 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -159.392 Base-Backbone interact. energy: 0.452 local terms energy: -142.505512 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -41.027 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -573.083954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490805 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -161.556 Base-Backbone interact. energy: 0.136 local terms energy: -139.971934 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -537.654735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311884 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -152.049 Base-Backbone interact. energy: 0.133 local terms energy: -136.821275 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.725 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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -524.799814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.447436 (E_RNA) where: Base-Base interactions energy: -395.451 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.613 local terms energy: -129.383923 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -643.949478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.949478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.058621 (E_RNA) where: Base-Base interactions energy: -476.244 where: short stacking energy: -181.573 Base-Backbone interact. energy: -0.000 local terms energy: -167.814120 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -628.983398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.983398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.119983 (E_RNA) where: Base-Base interactions energy: -472.471 where: short stacking energy: -177.419 Base-Backbone interact. energy: -0.282 local terms energy: -156.367011 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.112 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: 102 Temperature: 1.000000 Total energy: -626.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.721973 (E_RNA) where: Base-Base interactions energy: -461.477 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.239 local terms energy: -165.005814 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.630 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -594.883059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229498 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.322 local terms energy: -150.543069 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -43.288 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -609.920040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067501 (E_RNA) where: Base-Base interactions energy: -458.713 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.192 local terms energy: -151.162476 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -48.401 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -540.121647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338674 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.232 local terms energy: -135.365698 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -576.719237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.340396 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.755 local terms energy: -139.825574 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -540.411925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579591 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.762 local terms energy: -129.954284 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 2.168 (S_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: 102 Temperature: 1.300000 Total energy: -552.540051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906638 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -157.405 Base-Backbone interact. energy: 2.871 local terms energy: -124.661119 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.662 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -515.660308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229984 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -145.763 Base-Backbone interact. energy: 3.272 local terms energy: -114.841497 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -650.647105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.647105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.969771 (E_RNA) where: Base-Base interactions energy: -483.990 where: short stacking energy: -184.358 Base-Backbone interact. energy: -0.587 local terms energy: -166.392799 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -636.448825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.448825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.723636 (E_RNA) where: Base-Base interactions energy: -467.465 where: short stacking energy: -181.556 Base-Backbone interact. energy: -0.696 local terms energy: -169.336871 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -620.337433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.337433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.410372 (E_RNA) where: Base-Base interactions energy: -467.371 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.000 local terms energy: -153.038635 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -621.494505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.494505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.025283 (E_RNA) where: Base-Base interactions energy: -460.797 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.002 local terms energy: -161.226228 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -52.130 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -596.061123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288286 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -164.748 Base-Backbone interact. energy: 0.330 local terms energy: -155.260861 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -579.455334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899083 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.498 local terms energy: -138.655976 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -44.913 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -546.795129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.795129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929702 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.291 local terms energy: -140.586978 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -548.067593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583706 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -156.646 Base-Backbone interact. energy: 4.267 local terms energy: -131.401724 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -524.949373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.949373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.352796 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -143.353 Base-Backbone interact. energy: 1.010 local terms energy: -132.943058 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.729 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -518.269969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.639840 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.535 local terms energy: -124.739766 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -640.454519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.454519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.808181 (E_RNA) where: Base-Base interactions energy: -480.961 where: short stacking energy: -188.046 Base-Backbone interact. energy: -0.002 local terms energy: -159.845273 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -632.011378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.011378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.196923 (E_RNA) where: Base-Base interactions energy: -463.866 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.281 local terms energy: -168.050322 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -624.115467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.115467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.217458 (E_RNA) where: Base-Base interactions energy: -470.864 where: short stacking energy: -181.870 Base-Backbone interact. energy: -0.595 local terms energy: -152.758890 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -620.620027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.620027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.007403 (E_RNA) where: Base-Base interactions energy: -456.665 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.280 local terms energy: -164.062085 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.447 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -600.085894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272356 (E_RNA) where: Base-Base interactions energy: -461.472 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.018 local terms energy: -138.782077 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -45.618 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -580.417901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808588 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.192 local terms energy: -145.368262 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -552.384106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594564 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.410 local terms energy: -143.242939 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -41.060 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -552.137282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.137282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858025 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.065 local terms energy: -133.847925 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -527.717777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716982 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.646 local terms energy: -137.045375 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 3.999 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -529.477461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.477461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992844 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -157.170 Base-Backbone interact. energy: 1.850 local terms energy: -127.186652 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -642.013887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.013887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.167278 (E_RNA) where: Base-Base interactions energy: -481.508 where: short stacking energy: -182.431 Base-Backbone interact. energy: -0.000 local terms energy: -161.758729 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -632.190149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.190149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.308061 (E_RNA) where: Base-Base interactions energy: -473.440 where: short stacking energy: -182.104 Base-Backbone interact. energy: -0.410 local terms energy: -158.457579 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.370 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -633.757707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.757707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.882237 (E_RNA) where: Base-Base interactions energy: -472.618 where: short stacking energy: -180.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.263525 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -598.599130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.980243 (E_RNA) where: Base-Base interactions energy: -463.112 where: short stacking energy: -173.680 Base-Backbone interact. energy: 0.344 local terms energy: -136.212983 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -46.972 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -617.371693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.371693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.506829 (E_RNA) where: Base-Base interactions energy: -465.362 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.087 local terms energy: -152.057655 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.408 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -567.854846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052724 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.380 local terms energy: -146.626299 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -578.283927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699824 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.353 local terms energy: -144.478955 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -556.462331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.462331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027230 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -151.875 Base-Backbone interact. energy: 0.510 local terms energy: -146.686379 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -529.991834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.991834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661049 (E_RNA) where: Base-Base interactions energy: -405.330 where: short stacking energy: -144.388 Base-Backbone interact. energy: 1.842 local terms energy: -127.173129 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -35.674 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -532.289570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.538697 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.031 local terms energy: -129.621116 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -636.865490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.865490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979726 (E_RNA) where: Base-Base interactions energy: -473.688 where: short stacking energy: -181.483 Base-Backbone interact. energy: -0.279 local terms energy: -163.012471 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -638.212665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.212665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.748983 (E_RNA) where: Base-Base interactions energy: -467.248 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.157 local terms energy: -172.333088 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -625.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.775556 (E_RNA) where: Base-Base interactions energy: -469.712 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.049 local terms energy: -156.014944 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -52.142 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.081058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448154 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.262 local terms energy: -150.633185 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -45.186 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -614.747109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.747109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.128538 (E_RNA) where: Base-Base interactions energy: -454.406 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.239 local terms energy: -160.483416 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -546.336162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527531 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -153.482 Base-Backbone interact. energy: 0.915 local terms energy: -131.065452 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -572.435563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114669 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.314 local terms energy: -134.552978 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -549.584716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131332 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.340 local terms energy: -129.126340 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -42.189 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -523.312482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.013022 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -148.398 Base-Backbone interact. energy: 1.962 local terms energy: -124.728271 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -524.511182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.692929 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.055 local terms energy: -130.558594 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -637.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.539003 (E_RNA) where: Base-Base interactions energy: -472.605 where: short stacking energy: -178.295 Base-Backbone interact. energy: -0.122 local terms energy: -164.811813 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -644.343489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.343489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.472576 (E_RNA) where: Base-Base interactions energy: -479.745 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.042 local terms energy: -164.686097 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.027 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -615.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.732906 (E_RNA) where: Base-Base interactions energy: -455.382 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.026 local terms energy: -160.417602 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -623.652356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.652356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.385942 (E_RNA) where: Base-Base interactions energy: -469.851 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.894609 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -585.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678237 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -167.429 Base-Backbone interact. energy: 1.206 local terms energy: -150.384502 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -44.642 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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -590.020230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.020230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586350 (E_RNA) where: Base-Base interactions energy: -446.944 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.033 local terms energy: -143.609401 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -550.127289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.127289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765384 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -149.723 Base-Backbone interact. energy: 1.103 local terms energy: -134.535473 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -558.891710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.883191 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.357 local terms energy: -153.650740 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -538.076283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.076283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138147 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.265 local terms energy: -127.679981 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -514.311491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706490 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -150.322 Base-Backbone interact. energy: 0.190 local terms energy: -117.400406 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -648.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.834568 (E_RNA) where: Base-Base interactions energy: -480.040 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.000 local terms energy: -168.793827 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -629.857395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.025360 (E_RNA) where: Base-Base interactions energy: -463.429 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.125 local terms energy: -166.470971 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -51.238 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: -630.771133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.771133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.812536 (E_RNA) where: Base-Base interactions energy: -469.072 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.739853 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -615.126405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.126405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296466 (E_RNA) where: Base-Base interactions energy: -457.616 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.679880 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -47.922 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: 108 Temperature: 1.100000 Total energy: -603.261673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.261673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403587 (E_RNA) where: Base-Base interactions energy: -459.967 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.023 local terms energy: -143.413939 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -582.191586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.191586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741063 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.068 local terms energy: -148.346588 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -560.302435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001865 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -155.541 Base-Backbone interact. energy: 2.097 local terms energy: -142.268233 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -534.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.582464 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.802 local terms energy: -134.983818 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -539.279072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252639 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -160.162 Base-Backbone interact. energy: 2.469 local terms energy: -136.265187 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -40.518 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -522.484494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.484494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740737 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -141.088 Base-Backbone interact. energy: 0.413 local terms energy: -123.414576 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -638.739558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.739558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.986479 (E_RNA) where: Base-Base interactions energy: -477.628 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.290 local terms energy: -161.067680 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -627.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.388151 (E_RNA) where: Base-Base interactions energy: -474.400 where: short stacking energy: -178.803 Base-Backbone interact. energy: -0.042 local terms energy: -153.600704 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -631.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.901684 (E_RNA) where: Base-Base interactions energy: -468.371 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.163 local terms energy: -163.367067 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -612.846404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.846404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173520 (E_RNA) where: Base-Base interactions energy: -464.564 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.240 local terms energy: -148.369479 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -600.401545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479105 (E_RNA) where: Base-Base interactions energy: -451.670 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.048 local terms energy: -148.760396 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -585.616859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006221 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.333 local terms energy: -137.791978 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -559.826877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481562 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.413 local terms energy: -144.850777 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -543.494578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830849 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.763 local terms energy: -132.851031 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -40.101 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -555.554924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860715 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.928 local terms energy: -139.196320 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.931 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -524.701624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832694 (E_RNA) where: Base-Base interactions energy: -386.453 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.012 local terms energy: -139.367374 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.671 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -637.273706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.273706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.451921 (E_RNA) where: Base-Base interactions energy: -473.897 where: short stacking energy: -178.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.554641 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -633.671573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.671573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.818754 (E_RNA) where: Base-Base interactions energy: -472.459 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.008 local terms energy: -161.351830 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -47.971 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -621.718765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.718765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.918308 (E_RNA) where: Base-Base interactions energy: -461.452 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.282 local terms energy: -160.184044 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.610 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -616.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.408312 (E_RNA) where: Base-Base interactions energy: -457.990 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.765 local terms energy: -157.688320 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -587.753582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217828 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.233 local terms energy: -143.732485 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -596.509565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984513 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.350 local terms energy: -149.840585 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.331 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -546.916368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.916368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139192 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -160.471 Base-Backbone interact. energy: 3.905 local terms energy: -127.388712 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -552.917511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730354 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -152.864 Base-Backbone interact. energy: 0.305 local terms energy: -139.386450 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -541.658716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746932 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -159.546 Base-Backbone interact. energy: 0.676 local terms energy: -132.387020 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -497.712707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446636 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.564 local terms energy: -131.660336 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -637.223834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.223834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.500578 (E_RNA) where: Base-Base interactions energy: -470.745 where: short stacking energy: -181.964 Base-Backbone interact. energy: -0.732 local terms energy: -166.024287 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -624.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.831043 (E_RNA) where: Base-Base interactions energy: -467.939 where: short stacking energy: -178.635 Base-Backbone interact. energy: -0.000 local terms energy: -157.756448 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -622.850248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.850248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.975758 (E_RNA) where: Base-Base interactions energy: -459.412 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.638 local terms energy: -162.925877 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -613.407308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.407308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.675152 (E_RNA) where: Base-Base interactions energy: -457.608 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.043 local terms energy: -156.756519 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -583.179913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.472235 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.080 local terms energy: -145.675506 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -604.786858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181231 (E_RNA) where: Base-Base interactions energy: -460.710 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.090 local terms energy: -144.381282 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.180 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: 111 Temperature: 1.200000 Total energy: -551.237625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783436 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -150.369 Base-Backbone interact. energy: 1.367 local terms energy: -140.407779 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -549.009685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264871 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -159.438 Base-Backbone interact. energy: 0.861 local terms energy: -134.742703 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -37.713 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -539.058974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968326 (E_RNA) where: Base-Base interactions energy: -413.183 where: short stacking energy: -154.135 Base-Backbone interact. energy: 4.245 local terms energy: -131.029654 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -531.928280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499638 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.199 local terms energy: -136.942899 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -647.943489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.943489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.033855 (E_RNA) where: Base-Base interactions energy: -485.137 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.002 local terms energy: -163.731583 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -632.173975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.173975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.481531 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -176.670 Base-Backbone interact. energy: -0.394 local terms energy: -165.261902 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -633.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.062409 (E_RNA) where: Base-Base interactions energy: -472.938 where: short stacking energy: -180.330 Base-Backbone interact. energy: -0.002 local terms energy: -161.208408 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.208 (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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -616.824785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.824785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.076425 (E_RNA) where: Base-Base interactions energy: -463.260 where: short stacking energy: -179.628 Base-Backbone interact. energy: -0.402 local terms energy: -153.415043 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -618.370883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.484211 (E_RNA) where: Base-Base interactions energy: -463.140 where: short stacking energy: -177.169 Base-Backbone interact. energy: -0.158 local terms energy: -155.186818 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -46.681 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -589.289533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510967 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.004 local terms energy: -155.432046 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -554.533897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107306 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.387 local terms energy: -140.856208 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.436 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -554.644344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315872 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.728 local terms energy: -136.138273 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -530.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.728692 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.759 local terms energy: -131.002316 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -520.863120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.176418 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.598 local terms energy: -125.211588 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -632.633684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.633684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933669 (E_RNA) where: Base-Base interactions energy: -469.668 where: short stacking energy: -181.370 Base-Backbone interact. energy: -0.003 local terms energy: -163.262505 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -638.467582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.467582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.693452 (E_RNA) where: Base-Base interactions energy: -472.145 where: short stacking energy: -182.944 Base-Backbone interact. energy: -0.048 local terms energy: -166.668575 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -631.246365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.246365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.390849 (E_RNA) where: Base-Base interactions energy: -475.807 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.413 local terms energy: -155.171601 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -618.458159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.458159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.886009 (E_RNA) where: Base-Base interactions energy: -462.149 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.000 local terms energy: -156.736800 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -601.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749918 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.005 local terms energy: -154.195933 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -587.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527193 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.423 local terms energy: -149.865930 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -548.761486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.761486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449156 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -152.079 Base-Backbone interact. energy: 1.223 local terms energy: -138.948001 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -539.113604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054907 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -151.259 Base-Backbone interact. energy: 2.378 local terms energy: -139.392797 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -542.470806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.996618 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -158.356 Base-Backbone interact. energy: 0.535 local terms energy: -129.720456 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -536.187139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.187139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894233 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -153.217 Base-Backbone interact. energy: 2.339 local terms energy: -122.224666 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -649.889860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.889860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.040241 (E_RNA) where: Base-Base interactions energy: -476.516 where: short stacking energy: -182.149 Base-Backbone interact. energy: -0.000 local terms energy: -174.138931 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -632.382365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.382365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.728671 (E_RNA) where: Base-Base interactions energy: -469.607 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.001 local terms energy: -163.780300 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -628.406668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.406668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.487849 (E_RNA) where: Base-Base interactions energy: -469.495 where: short stacking energy: -181.186 Base-Backbone interact. energy: -0.001 local terms energy: -158.991513 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.524 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -625.156142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.156142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.424690 (E_RNA) where: Base-Base interactions energy: -476.906 where: short stacking energy: -184.477 Base-Backbone interact. energy: -0.197 local terms energy: -148.813286 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -605.034657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.034657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440355 (E_RNA) where: Base-Base interactions energy: -458.383 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.166 local terms energy: -146.892240 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -599.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073790 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.020 local terms energy: -153.550762 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -42.949 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -554.192766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354491 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -154.847 Base-Backbone interact. energy: 2.382 local terms energy: -134.489485 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -556.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053526 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -161.176 Base-Backbone interact. energy: -1.771 local terms energy: -130.566757 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -532.881178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261738 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -147.476 Base-Backbone interact. energy: -1.014 local terms energy: -125.433438 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -503.245169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.245169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645594 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.635 local terms energy: -130.284528 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -638.845709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.845709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.369262 (E_RNA) where: Base-Base interactions energy: -470.481 where: short stacking energy: -183.009 Base-Backbone interact. energy: 0.892 local terms energy: -169.780299 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -51.753 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -640.766082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.766082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.894377 (E_RNA) where: Base-Base interactions energy: -469.720 where: short stacking energy: -176.534 Base-Backbone interact. energy: -0.043 local terms energy: -171.439530 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -620.536235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.536235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.843413 (E_RNA) where: Base-Base interactions energy: -469.608 where: short stacking energy: -178.839 Base-Backbone interact. energy: -0.469 local terms energy: -150.766608 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -621.275804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.275804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.630149 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.003 local terms energy: -163.225803 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.014 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -617.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.491391 (E_RNA) where: Base-Base interactions energy: -465.275 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.001 local terms energy: -152.215833 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.424 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -588.720965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033078 (E_RNA) where: Base-Base interactions energy: -448.896 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.164 local terms energy: -139.973968 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -557.093110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241155 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.170 local terms energy: -143.287631 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -38.810 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -538.404627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510822 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -154.298 Base-Backbone interact. energy: 1.409 local terms energy: -127.531249 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -506.558201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232897 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.013 local terms energy: -135.164562 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -486.617085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.617085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349171 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.269 local terms energy: -116.130960 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -638.826831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.826831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.063739 (E_RNA) where: Base-Base interactions energy: -471.243 where: short stacking energy: -181.390 Base-Backbone interact. energy: -0.003 local terms energy: -167.817171 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -636.650457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.650457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.752270 (E_RNA) where: Base-Base interactions energy: -472.155 where: short stacking energy: -180.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.596022 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -50.509 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: 116 Temperature: 1.000000 Total energy: -627.940969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.940969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.097261 (E_RNA) where: Base-Base interactions energy: -464.342 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.564920 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -610.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.116811 (E_RNA) where: Base-Base interactions energy: -456.327 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.008 local terms energy: -153.782223 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -614.265299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384858 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.270 local terms energy: -161.713464 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -584.517233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.517233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092580 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.509 local terms energy: -146.986948 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -553.373150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949482 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -163.985 Base-Backbone interact. energy: -1.120 local terms energy: -131.930857 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -549.859665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139315 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.682 local terms energy: -124.685522 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.478 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -510.654642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.654642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494177 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -138.096 Base-Backbone interact. energy: 3.848 local terms energy: -133.173930 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -517.020559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103783 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.178 local terms energy: -121.499105 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -639.067643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.067643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.122948 (E_RNA) where: Base-Base interactions energy: -473.755 where: short stacking energy: -180.224 Base-Backbone interact. energy: -0.000 local terms energy: -165.367240 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -634.157165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.157165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.401060 (E_RNA) where: Base-Base interactions energy: -468.423 where: short stacking energy: -180.447 Base-Backbone interact. energy: 1.646 local terms energy: -167.624684 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -626.965990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.965990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.318655 (E_RNA) where: Base-Base interactions energy: -462.447 where: short stacking energy: -175.244 Base-Backbone interact. energy: -0.004 local terms energy: -165.888300 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.353 (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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -617.510386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.510386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.656997 (E_RNA) where: Base-Base interactions energy: -460.631 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.025499 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -608.129868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013966 (E_RNA) where: Base-Base interactions energy: -447.940 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.003 local terms energy: -161.071025 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -584.115248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442843 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.163 local terms energy: -152.218207 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -563.573700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727976 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -155.654 Base-Backbone interact. energy: 0.038 local terms energy: -143.544704 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -534.083076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848835 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -151.831 Base-Backbone interact. energy: 0.809 local terms energy: -120.583328 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -534.741177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.741177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.669645 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -144.968 Base-Backbone interact. energy: 2.361 local terms energy: -124.332191 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -512.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116370 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -144.688 Base-Backbone interact. energy: 1.269 local terms energy: -127.765017 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 5.865 (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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -640.545261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.545261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.599575 (E_RNA) where: Base-Base interactions energy: -477.527 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.003 local terms energy: -163.068649 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -636.963215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.963215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.116364 (E_RNA) where: Base-Base interactions energy: -474.130 where: short stacking energy: -181.405 Base-Backbone interact. energy: -0.001 local terms energy: -162.985605 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.269 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -631.873277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.873277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.033039 (E_RNA) where: Base-Base interactions energy: -463.223 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.001 local terms energy: -168.809614 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -623.196951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.196951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.287780 (E_RNA) where: Base-Base interactions energy: -467.782 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.012 local terms energy: -155.659359 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -590.444720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638735 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.112 local terms energy: -138.476100 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -609.191493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.191493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447676 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.240 local terms energy: -149.874088 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -47.968 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -554.989851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564493 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -154.879 Base-Backbone interact. energy: 2.568 local terms energy: -143.823281 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -37.571 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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -558.299680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666188 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -163.118 Base-Backbone interact. energy: 2.216 local terms energy: -127.827598 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -42.307 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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -536.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278501 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -150.389 Base-Backbone interact. energy: 0.319 local terms energy: -132.491650 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -517.192880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.192880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270059 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -144.016 Base-Backbone interact. energy: 0.881 local terms energy: -126.576588 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -638.278148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.278148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.310472 (E_RNA) where: Base-Base interactions energy: -479.702 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.042 local terms energy: -158.566303 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -637.509286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.509286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.782198 (E_RNA) where: Base-Base interactions energy: -469.981 where: short stacking energy: -179.274 Base-Backbone interact. energy: -0.240 local terms energy: -167.561285 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -619.916118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.916118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143577 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -179.914 Base-Backbone interact. energy: -0.002 local terms energy: -158.549124 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -602.097343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.370565 (E_RNA) where: Base-Base interactions energy: -453.190 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.023 local terms energy: -149.157926 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -44.274 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -614.140995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287769 (E_RNA) where: Base-Base interactions energy: -461.717 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.241 local terms energy: -152.329670 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -49.360 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -566.327411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511155 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -162.809 Base-Backbone interact. energy: 0.003 local terms energy: -124.074018 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -604.097869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292693 (E_RNA) where: Base-Base interactions energy: -454.639 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.000 local terms energy: -149.653619 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -564.897733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528667 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -156.055 Base-Backbone interact. energy: 2.904 local terms energy: -138.856418 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -535.736572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984470 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -156.820 Base-Backbone interact. energy: 0.866 local terms energy: -130.399358 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.472 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: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -513.266988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522476 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -140.363 Base-Backbone interact. energy: 5.337 local terms energy: -130.271355 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -642.445896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.445896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.770726 (E_RNA) where: Base-Base interactions energy: -473.762 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.414 local terms energy: -168.595472 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.043 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: 120 Temperature: 0.950000 Total energy: -632.396539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.396539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.423094 (E_RNA) where: Base-Base interactions energy: -476.034 where: short stacking energy: -178.072 Base-Backbone interact. energy: 0.127 local terms energy: -156.516297 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.773 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -628.452680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.452680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.574631 (E_RNA) where: Base-Base interactions energy: -462.736 where: short stacking energy: -177.555 Base-Backbone interact. energy: -0.001 local terms energy: -165.837281 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -605.724629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.017043 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.178 local terms energy: -159.330010 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.489 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -609.841371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057684 (E_RNA) where: Base-Base interactions energy: -457.097 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -152.960053 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.288 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: 120 Temperature: 1.150000 Total energy: -566.294989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606091 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -159.874 Base-Backbone interact. energy: 0.424 local terms energy: -136.081114 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -603.478087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794559 (E_RNA) where: Base-Base interactions energy: -465.077 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.004 local terms energy: -138.713656 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -556.871291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.871291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430811 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.245 local terms energy: -131.024035 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -544.902222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657498 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -159.770 Base-Backbone interact. energy: 0.190 local terms energy: -133.610823 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 2.755 (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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -521.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.732189 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.036 local terms energy: -132.179490 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -640.875628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.875628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.137867 (E_RNA) where: Base-Base interactions energy: -471.924 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.044 local terms energy: -169.169563 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -640.082931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.374841 (E_RNA) where: Base-Base interactions energy: -470.732 where: short stacking energy: -183.973 Base-Backbone interact. energy: -0.577 local terms energy: -169.913576 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -618.078541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.078541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.131140 (E_RNA) where: Base-Base interactions energy: -460.234 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.132 local terms energy: -157.797259 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -620.339337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.339337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534180 (E_RNA) where: Base-Base interactions energy: -463.403 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.004 local terms energy: -157.126646 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -605.338002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.557261 (E_RNA) where: Base-Base interactions energy: -448.913 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.418 local terms energy: -156.226751 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.143 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -580.923702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131419 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.300 local terms energy: -136.589839 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -598.797297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924452 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.292 local terms energy: -139.619646 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -552.546640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632001 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.092 local terms energy: -138.090414 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -40.375 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -520.774189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.765427 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -146.535 Base-Backbone interact. energy: -1.213 local terms energy: -117.978599 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.631 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -513.181424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808847 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -144.003 Base-Backbone interact. energy: 1.571 local terms energy: -124.670342 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.931 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -642.568664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.568664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.674376 (E_RNA) where: Base-Base interactions energy: -474.561 where: short stacking energy: -180.357 Base-Backbone interact. energy: -0.158 local terms energy: -167.954649 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -634.762602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.762602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036967 (E_RNA) where: Base-Base interactions energy: -470.961 where: short stacking energy: -179.420 Base-Backbone interact. energy: -0.242 local terms energy: -165.016676 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -623.718989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.718989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.063445 (E_RNA) where: Base-Base interactions energy: -477.157 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.321 local terms energy: -146.586089 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -620.314740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.314740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.656693 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.103 local terms energy: -156.375308 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -609.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426177 (E_RNA) where: Base-Base interactions energy: -454.610 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.006 local terms energy: -155.810085 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -52.044 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -574.972884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331857 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.894 local terms energy: -138.311972 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -567.346865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.050590 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -158.721 Base-Backbone interact. energy: 5.816 local terms energy: -155.496495 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -590.737224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056804 (E_RNA) where: Base-Base interactions energy: -453.576 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.001 local terms energy: -137.479979 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.385 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -517.149943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885334 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -143.737 Base-Backbone interact. energy: 5.393 local terms energy: -135.217146 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.893 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -505.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398780 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -141.666 Base-Backbone interact. energy: 3.521 local terms energy: -124.453434 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -640.800798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.800798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.184169 (E_RNA) where: Base-Base interactions energy: -474.495 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.001 local terms energy: -166.688904 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.203 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: 123 Temperature: 0.950000 Total energy: -630.828431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.828431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.279544 (E_RNA) where: Base-Base interactions energy: -469.983 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.295628 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -625.851146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.851146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.950688 (E_RNA) where: Base-Base interactions energy: -472.762 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.174 local terms energy: -153.320526 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -605.268469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372356 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -156.965504 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.283 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -609.667899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137566 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.628 local terms energy: -162.862875 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -51.206 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: 123 Temperature: 1.150000 Total energy: -581.539548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073556 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -165.442 Base-Backbone interact. energy: 0.454 local terms energy: -147.572635 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -569.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812572 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.133 local terms energy: -141.327062 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -592.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525009 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.239 local terms energy: -153.557585 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -520.209477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167649 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -152.450 Base-Backbone interact. energy: 1.430 local terms energy: -121.262289 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -510.160619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.160619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819694 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -142.233 Base-Backbone interact. energy: -1.022 local terms energy: -127.428554 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -638.411319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.411319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.713614 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -180.241 Base-Backbone interact. energy: -0.239 local terms energy: -164.579824 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -626.357522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.357522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.678008 (E_RNA) where: Base-Base interactions energy: -465.312 where: short stacking energy: -178.435 Base-Backbone interact. energy: -0.238 local terms energy: -161.128059 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -631.592066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.916538 (E_RNA) where: Base-Base interactions energy: -467.412 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.004 local terms energy: -164.747333 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -598.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168846 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -174.369 Base-Backbone interact. energy: -0.042 local terms energy: -143.428329 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.363 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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -630.787935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.787935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.950836 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.001 local terms energy: -164.505495 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -561.035806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249838 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -159.123 Base-Backbone interact. energy: 0.274 local terms energy: -155.120746 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -604.665876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139090 (E_RNA) where: Base-Base interactions energy: -451.239 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.001 local terms energy: -153.899193 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -560.896564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135414 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.160 local terms energy: -121.792294 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -526.501876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891263 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -150.758 Base-Backbone interact. energy: 1.093 local terms energy: -123.225542 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 2.389 (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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -518.317751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.869824 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.152 local terms energy: -120.081281 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -646.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.452031 (E_RNA) where: Base-Base interactions energy: -472.843 where: short stacking energy: -181.583 Base-Backbone interact. energy: -0.164 local terms energy: -174.631274 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -631.270387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.270387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.636969 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -177.000 Base-Backbone interact. energy: -0.000 local terms energy: -168.500640 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -624.419341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.419341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.519320 (E_RNA) where: Base-Base interactions energy: -467.658 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.041 local terms energy: -156.819947 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -618.974456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.974456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.089733 (E_RNA) where: Base-Base interactions energy: -465.517 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.168 local terms energy: -153.439544 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -592.856637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143122 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.010 local terms energy: -147.875017 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.913 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -602.576946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902555 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.240 local terms energy: -158.140836 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.068 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -552.131808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145973 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -151.958 Base-Backbone interact. energy: -1.033 local terms energy: -149.326748 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 4.014 (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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -515.535828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149541 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -145.336 Base-Backbone interact. energy: -1.160 local terms energy: -110.561710 where: bonds (distance) C4'-P energy: -9.368 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -550.274280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808792 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -152.489 Base-Backbone interact. energy: 0.662 local terms energy: -121.900301 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -39.356 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -520.231059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.231059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.528564 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -146.616 Base-Backbone interact. energy: 7.679 local terms energy: -134.453520 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -644.809243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.809243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.932116 (E_RNA) where: Base-Base interactions energy: -478.373 where: short stacking energy: -181.753 Base-Backbone interact. energy: -0.001 local terms energy: -166.558077 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -641.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.707390 (E_RNA) where: Base-Base interactions energy: -472.116 where: short stacking energy: -180.512 Base-Backbone interact. energy: -0.001 local terms energy: -169.590246 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -631.504241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.926541 (E_RNA) where: Base-Base interactions energy: -464.767 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.003 local terms energy: -167.157142 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -617.000758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.000758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.213463 (E_RNA) where: Base-Base interactions energy: -455.082 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.239 local terms energy: -161.892338 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -619.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.710006 (E_RNA) where: Base-Base interactions energy: -465.207 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.000 local terms energy: -154.503121 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -598.225606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488212 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.123 local terms energy: -153.865616 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.175 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -559.268595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574444 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -156.134 Base-Backbone interact. energy: 0.732 local terms energy: -137.462279 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -543.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.390272 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -152.657 Base-Backbone interact. energy: -1.337 local terms energy: -127.412695 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -36.533 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -538.356846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479916 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -155.436 Base-Backbone interact. energy: 1.176 local terms energy: -132.981555 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 4.123 (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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -542.637742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.360453 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -160.684 Base-Backbone interact. energy: 1.331 local terms energy: -139.616810 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.078 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -638.459159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.459159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.699566 (E_RNA) where: Base-Base interactions energy: -471.238 where: short stacking energy: -179.531 Base-Backbone interact. energy: -0.442 local terms energy: -167.019361 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.057 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: 127 Temperature: 0.950000 Total energy: -631.035112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.035112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.396185 (E_RNA) where: Base-Base interactions energy: -471.286 where: short stacking energy: -179.696 Base-Backbone interact. energy: -0.041 local terms energy: -160.069113 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.284 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -629.000847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.000847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.267309 (E_RNA) where: Base-Base interactions energy: -464.240 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.578 local terms energy: -164.449277 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -621.316473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.316473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.505072 (E_RNA) where: Base-Base interactions energy: -465.595 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.002 local terms energy: -155.908157 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -610.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.013043 (E_RNA) where: Base-Base interactions energy: -449.990 where: short stacking energy: -178.467 Base-Backbone interact. energy: -0.000 local terms energy: -161.022352 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.013 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -596.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679308 (E_RNA) where: Base-Base interactions energy: -453.758 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -142.920280 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -567.154283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853299 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -157.891 Base-Backbone interact. energy: 2.193 local terms energy: -142.106400 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -535.579585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.436395 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -149.042 Base-Backbone interact. energy: -1.643 local terms energy: -135.219257 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -536.407264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.088659 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.461 local terms energy: -120.229141 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -36.865 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: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -507.960507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.960507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.258703 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -148.021 Base-Backbone interact. energy: 2.106 local terms energy: -121.050098 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 4.298 (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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -641.402729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.402729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607848 (E_RNA) where: Base-Base interactions energy: -473.476 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.002 local terms energy: -168.129392 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.494 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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -627.498261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.498261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.701463 (E_RNA) where: Base-Base interactions energy: -464.669 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.002 local terms energy: -163.029981 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -631.202175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.202175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.246893 (E_RNA) where: Base-Base interactions energy: -464.458 where: short stacking energy: -182.448 Base-Backbone interact. energy: -0.125 local terms energy: -166.663525 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -624.166770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.166770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.250984 (E_RNA) where: Base-Base interactions energy: -466.760 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.575 local terms energy: -156.915250 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -602.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407942 (E_RNA) where: Base-Base interactions energy: -453.236 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.169 local terms energy: -150.002497 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -50.394 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: 128 Temperature: 1.150000 Total energy: -586.694692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067956 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.018 local terms energy: -143.271044 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -566.152793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159591 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -161.515 Base-Backbone interact. energy: 0.470 local terms energy: -143.725547 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -542.175283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956150 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -152.614 Base-Backbone interact. energy: 0.138 local terms energy: -138.704328 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 5.781 (S_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: 128 Temperature: 1.300000 Total energy: -530.776844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.776844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.969411 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -149.178 Base-Backbone interact. energy: 2.118 local terms energy: -142.355794 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -548.127246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.697245 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.582 local terms energy: -141.492051 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -638.397836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.397836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799811 (E_RNA) where: Base-Base interactions energy: -469.393 where: short stacking energy: -182.197 Base-Backbone interact. energy: -0.244 local terms energy: -169.163162 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -49.024 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -629.831863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.944546 (E_RNA) where: Base-Base interactions energy: -467.059 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.000 local terms energy: -162.885498 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.078 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -630.640863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.640863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.812653 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.003 local terms energy: -164.460840 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.462 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: 129 Temperature: 1.050000 Total energy: -613.138629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.138629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.248237 (E_RNA) where: Base-Base interactions energy: -467.819 where: short stacking energy: -183.185 Base-Backbone interact. energy: -0.006 local terms energy: -145.424054 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.540 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -612.877600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988270 (E_RNA) where: Base-Base interactions energy: -463.638 where: short stacking energy: -177.748 Base-Backbone interact. energy: 1.603 local terms energy: -150.953129 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -588.168093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.454194 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.286 local terms energy: -144.622202 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.890 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -558.377751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522949 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -160.144 Base-Backbone interact. energy: 1.604 local terms energy: -119.236622 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -40.897 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -534.446925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.446925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.862108 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.143 local terms energy: -136.369366 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.817 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -521.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259120 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -152.176 Base-Backbone interact. energy: 0.702 local terms energy: -121.962056 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -35.564 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -522.656290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767009 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.383 local terms energy: -133.766244 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 3.111 (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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -633.730166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.730166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.828537 (E_RNA) where: Base-Base interactions energy: -468.646 where: short stacking energy: -175.714 Base-Backbone interact. energy: -0.000 local terms energy: -165.181578 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -634.681778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.681778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.882636 (E_RNA) where: Base-Base interactions energy: -463.666 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.241 local terms energy: -170.975806 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -625.867871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.867871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.984125 (E_RNA) where: Base-Base interactions energy: -471.124 where: short stacking energy: -185.532 Base-Backbone interact. energy: -0.000 local terms energy: -154.859248 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -612.938286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.938286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173501 (E_RNA) where: Base-Base interactions energy: -456.110 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.062474 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -614.755755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.755755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.321626 (E_RNA) where: Base-Base interactions energy: -454.851 where: short stacking energy: -175.953 Base-Backbone interact. energy: -0.607 local terms energy: -159.863286 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -606.063313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084104 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.005 local terms energy: -154.260509 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.356 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -562.773470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352058 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -155.033 Base-Backbone interact. energy: 0.978 local terms energy: -146.203876 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -38.964 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: 130 Temperature: 1.250000 Total energy: -523.886790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.188247 (E_RNA) where: Base-Base interactions energy: -397.974 where: short stacking energy: -148.977 Base-Backbone interact. energy: 0.703 local terms energy: -130.917334 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -533.182472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.182472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293132 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.572 local terms energy: -137.819417 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 3.111 (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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -510.724950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642380 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -150.242 Base-Backbone interact. energy: 0.355 local terms energy: -124.376983 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 5.917 (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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -641.668859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.668859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.803836 (E_RNA) where: Base-Base interactions energy: -484.351 where: short stacking energy: -183.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.451455 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.336 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -632.204523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.204523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.383863 (E_RNA) where: Base-Base interactions energy: -467.434 where: short stacking energy: -178.219 Base-Backbone interact. energy: -0.576 local terms energy: -164.373567 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.781 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -628.979975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.979975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.166553 (E_RNA) where: Base-Base interactions energy: -474.208 where: short stacking energy: -182.992 Base-Backbone interact. energy: -0.242 local terms energy: -154.716657 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.979 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: 131 Temperature: 1.050000 Total energy: -615.324675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.324675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502778 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.122 local terms energy: -157.948947 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -613.527774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702388 (E_RNA) where: Base-Base interactions energy: -461.499 where: short stacking energy: -181.454 Base-Backbone interact. energy: -0.003 local terms energy: -152.199711 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -604.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894569 (E_RNA) where: Base-Base interactions energy: -456.537 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.011 local terms energy: -148.346046 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -562.221404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933730 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -155.482 Base-Backbone interact. energy: -1.255 local terms energy: -147.280037 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -539.166794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945908 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -153.190 Base-Backbone interact. energy: 0.512 local terms energy: -136.093771 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -41.683 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -529.360274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.360274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355137 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -145.760 Base-Backbone interact. energy: 1.586 local terms energy: -125.908799 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -36.977 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -487.621178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.621178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.749464 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.493 local terms energy: -98.255879 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -35.650 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -638.949575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.949575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.215725 (E_RNA) where: Base-Base interactions energy: -478.067 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.326 local terms energy: -163.144822 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -636.849507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.849507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.959802 (E_RNA) where: Base-Base interactions energy: -476.586 where: short stacking energy: -184.577 Base-Backbone interact. energy: -0.000 local terms energy: -160.373509 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -618.354278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.354278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.448365 (E_RNA) where: Base-Base interactions energy: -458.914 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.007 local terms energy: -159.527454 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -623.282276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.282276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.496741 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.001 local terms energy: -167.533300 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -614.373393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.373393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.834457 (E_RNA) where: Base-Base interactions energy: -455.515 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.278 local terms energy: -159.041367 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -610.639065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913698 (E_RNA) where: Base-Base interactions energy: -457.746 where: short stacking energy: -176.451 Base-Backbone interact. energy: -0.000 local terms energy: -153.167072 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -555.483629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963123 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -164.745 Base-Backbone interact. energy: 4.404 local terms energy: -137.265176 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -39.966 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -566.644692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088074 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -158.613 Base-Backbone interact. energy: 0.037 local terms energy: -137.422875 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -39.159 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: 132 Temperature: 1.300000 Total energy: -526.304614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.723069 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -145.538 Base-Backbone interact. energy: 1.827 local terms energy: -129.749432 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -37.420 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -494.213259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.213259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307731 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.467 local terms energy: -110.072834 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -639.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.774524 (E_RNA) where: Base-Base interactions energy: -478.502 where: short stacking energy: -183.547 Base-Backbone interact. energy: -0.001 local terms energy: -161.271744 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -631.238114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.238114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.475240 (E_RNA) where: Base-Base interactions energy: -466.652 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.159 local terms energy: -164.664782 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.852 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -623.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.947626 (E_RNA) where: Base-Base interactions energy: -459.587 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.163 local terms energy: -164.797521 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -622.227552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.227552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.297585 (E_RNA) where: Base-Base interactions energy: -471.613 where: short stacking energy: -180.720 Base-Backbone interact. energy: -0.032 local terms energy: -150.651879 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.265 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -615.741008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.741008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.834631 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.291 local terms energy: -152.345353 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -603.497975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001760 (E_RNA) where: Base-Base interactions energy: -463.934 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.003 local terms energy: -140.064152 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -553.985011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540486 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.197 local terms energy: -142.103415 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 3.555 (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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -527.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.043722 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.099 local terms energy: -126.916926 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -554.154431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893998 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -159.185 Base-Backbone interact. energy: 3.606 local terms energy: -142.468358 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -39.780 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -504.350321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.350321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.836408 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -141.680 Base-Backbone interact. energy: 1.484 local terms energy: -114.611310 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -33.534 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -646.476518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.476518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.719063 (E_RNA) where: Base-Base interactions energy: -476.228 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.001 local terms energy: -170.490165 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -633.454485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.454485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.594925 (E_RNA) where: Base-Base interactions energy: -472.457 where: short stacking energy: -180.980 Base-Backbone interact. energy: -0.002 local terms energy: -161.136395 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -51.605 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: 134 Temperature: 1.000000 Total energy: -622.711310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.711310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.921726 (E_RNA) where: Base-Base interactions energy: -473.169 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.122 local terms energy: -149.630941 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.672 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: 134 Temperature: 1.050000 Total energy: -618.334488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.334488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.527142 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.006 local terms energy: -155.385823 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -616.542403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.542403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.600820 (E_RNA) where: Base-Base interactions energy: -465.945 where: short stacking energy: -181.361 Base-Backbone interact. energy: -0.569 local terms energy: -150.086998 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -606.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022656 (E_RNA) where: Base-Base interactions energy: -449.227 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.001 local terms energy: -158.163175 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -539.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.492455 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.047 local terms energy: -140.491236 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -545.949200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025795 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.291 local terms energy: -134.661824 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -40.850 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -541.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794259 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -157.859 Base-Backbone interact. energy: 1.293 local terms energy: -127.514578 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.549 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -505.455586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.455586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.183372 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -145.860 Base-Backbone interact. energy: 0.432 local terms energy: -116.190900 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -34.777 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -641.489314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.489314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.643178 (E_RNA) where: Base-Base interactions energy: -476.675 where: short stacking energy: -180.958 Base-Backbone interact. energy: -0.015 local terms energy: -165.010145 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -640.619046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.994943 (E_RNA) where: Base-Base interactions energy: -468.450 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.006 local terms energy: -172.539115 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -628.785042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.785042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.790274 (E_RNA) where: Base-Base interactions energy: -472.469 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.000 local terms energy: -156.320996 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -620.896938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.896938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.196159 (E_RNA) where: Base-Base interactions energy: -461.634 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.004 local terms energy: -159.558869 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.144 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -620.338993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.338993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.464321 (E_RNA) where: Base-Base interactions energy: -462.824 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.000 local terms energy: -157.639632 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.791 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -601.097461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361219 (E_RNA) where: Base-Base interactions energy: -457.424 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.423 local terms energy: -144.419638 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -561.955699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.955699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290299 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -160.383 Base-Backbone interact. energy: 1.467 local terms energy: -127.059191 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -548.742968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005424 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.897 local terms energy: -133.468145 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -545.897263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.623862 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -152.534 Base-Backbone interact. energy: 0.069 local terms energy: -143.632364 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.954 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -513.734212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.458338 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.694 local terms energy: -132.545152 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -643.698240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.698240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.106807 (E_RNA) where: Base-Base interactions energy: -471.691 where: short stacking energy: -182.416 Base-Backbone interact. energy: -0.015 local terms energy: -172.537343 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -630.099065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.099065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.324586 (E_RNA) where: Base-Base interactions energy: -466.648 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.001 local terms energy: -163.675686 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -630.203728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.274370 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -177.118 Base-Backbone interact. energy: -0.290 local terms energy: -158.646104 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.123 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -618.807863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.807863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.951263 (E_RNA) where: Base-Base interactions energy: -469.928 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.000 local terms energy: -149.023414 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -608.070705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.070705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953137 (E_RNA) where: Base-Base interactions energy: -456.516 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.007 local terms energy: -152.430903 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -613.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.957566 (E_RNA) where: Base-Base interactions energy: -458.613 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.001 local terms energy: -155.343496 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -551.288272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987951 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -152.185 Base-Backbone interact. energy: 0.073 local terms energy: -134.772690 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -550.899957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.104494 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -148.365 Base-Backbone interact. energy: 1.066 local terms energy: -144.839819 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 2.205 (S_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: 136 Temperature: 1.300000 Total energy: -521.106169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.724630 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -139.102 Base-Backbone interact. energy: 0.012 local terms energy: -139.950476 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -547.949562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612911 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -157.225 Base-Backbone interact. energy: -1.502 local terms energy: -139.552104 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -43.302 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -644.329508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.329508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.553028 (E_RNA) where: Base-Base interactions energy: -478.469 where: short stacking energy: -184.227 Base-Backbone interact. energy: -0.004 local terms energy: -166.079879 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.164 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -631.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.367036 (E_RNA) where: Base-Base interactions energy: -476.130 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.236276 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -631.701929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.701929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.801086 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.164 local terms energy: -169.303086 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -49.208 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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -630.545491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.731982 (E_RNA) where: Base-Base interactions energy: -474.677 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.005 local terms energy: -157.429411 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -609.867140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.867140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057741 (E_RNA) where: Base-Base interactions energy: -459.829 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.333 local terms energy: -149.895800 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.263 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -614.041666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.771621 (E_RNA) where: Base-Base interactions energy: -469.311 where: short stacking energy: -180.361 Base-Backbone interact. energy: -0.000 local terms energy: -145.460682 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -558.756632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200577 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -155.144 Base-Backbone interact. energy: 1.019 local terms energy: -130.199779 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -40.184 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: 137 Temperature: 1.250000 Total energy: -535.226509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038735 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -151.456 Base-Backbone interact. energy: -1.530 local terms energy: -135.476938 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -543.958799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636887 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -150.255 Base-Backbone interact. energy: 2.383 local terms energy: -147.338456 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -38.720 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -546.005356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558851 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -156.548 Base-Backbone interact. energy: -1.056 local terms energy: -128.275493 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -639.660545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.660545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.958641 (E_RNA) where: Base-Base interactions energy: -476.557 where: short stacking energy: -179.710 Base-Backbone interact. energy: -0.042 local terms energy: -163.360161 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -640.724392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.724392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.857506 (E_RNA) where: Base-Base interactions energy: -474.873 where: short stacking energy: -182.476 Base-Backbone interact. energy: -0.026 local terms energy: -165.957784 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -633.666870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.666870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.804151 (E_RNA) where: Base-Base interactions energy: -471.034 where: short stacking energy: -178.036 Base-Backbone interact. energy: 0.470 local terms energy: -163.239812 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -618.614286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.614286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.748993 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.122 local terms energy: -168.015725 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -610.094538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.094538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.322543 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.051 local terms energy: -150.547173 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -606.120903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711594 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -177.777 Base-Backbone interact. energy: -0.454 local terms energy: -151.713606 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.495 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: 138 Temperature: 1.200000 Total energy: -544.138972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.191811 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.311 local terms energy: -143.551099 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -575.075735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498301 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.744 local terms energy: -142.892762 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -40.218 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -536.327971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.327971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199339 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.283 local terms energy: -136.086717 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -535.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359411 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.160 local terms energy: -126.369326 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.168 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -634.505751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.505751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.583610 (E_RNA) where: Base-Base interactions energy: -473.283 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.299020 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -629.869529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.869529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.891820 (E_RNA) where: Base-Base interactions energy: -475.209 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.045 local terms energy: -155.313592 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -625.733302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.733302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.821477 (E_RNA) where: Base-Base interactions energy: -464.094 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.159 local terms energy: -161.568741 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.513 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -620.656309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.656309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.321012 (E_RNA) where: Base-Base interactions energy: -459.880 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.469 local terms energy: -160.971700 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -623.567193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.567193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.671908 (E_RNA) where: Base-Base interactions energy: -467.298 where: short stacking energy: -177.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.373393 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -557.977717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737516 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -146.682 Base-Backbone interact. energy: 1.299 local terms energy: -148.044200 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -601.211591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867777 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.122 local terms energy: -156.485341 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -554.633938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178095 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -160.985 Base-Backbone interact. energy: 1.075 local terms energy: -130.700782 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.998 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -547.308484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918180 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.617 local terms energy: -131.285831 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -41.216 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -521.744314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.258491 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.759 local terms energy: -123.966421 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -635.971096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.971096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.430431 (E_RNA) where: Base-Base interactions energy: -473.232 where: short stacking energy: -184.782 Base-Backbone interact. energy: -0.002 local terms energy: -163.195738 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.307 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -633.362519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.362519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.636140 (E_RNA) where: Base-Base interactions energy: -473.884 where: short stacking energy: -179.650 Base-Backbone interact. energy: -0.001 local terms energy: -159.750899 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -51.054 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -628.415644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.415644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.692853 (E_RNA) where: Base-Base interactions energy: -468.149 where: short stacking energy: -180.673 Base-Backbone interact. energy: -0.002 local terms energy: -160.542005 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.385 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -617.846123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.846123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930385 (E_RNA) where: Base-Base interactions energy: -460.686 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.042 local terms energy: -157.687668 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -614.707857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.707857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.515053 (E_RNA) where: Base-Base interactions energy: -461.755 where: short stacking energy: -178.318 Base-Backbone interact. energy: -0.001 local terms energy: -153.759027 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.081 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -536.154686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.154686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354844 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.238 local terms energy: -135.594136 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.613 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -601.193417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602217 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.001 local terms energy: -156.660703 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -553.976236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148895 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.547 local terms energy: -137.551079 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -534.396130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.100211 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -153.153 Base-Backbone interact. energy: 0.255 local terms energy: -119.898429 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -38.801 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -540.121826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691407 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.601 local terms energy: -124.522257 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -41.474 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -647.186446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.186446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.275213 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.335 local terms energy: -171.332098 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -630.553295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.553295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.675736 (E_RNA) where: Base-Base interactions energy: -479.612 where: short stacking energy: -185.660 Base-Backbone interact. energy: -0.002 local terms energy: -151.062278 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.067 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -628.390391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.390391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.595685 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -182.266 Base-Backbone interact. energy: -0.157 local terms energy: -160.615007 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -623.629629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.629629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.033885 (E_RNA) where: Base-Base interactions energy: -468.179 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.001 local terms energy: -155.854674 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -620.291744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.291744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.287096 (E_RNA) where: Base-Base interactions energy: -454.964 where: short stacking energy: -182.220 Base-Backbone interact. energy: -0.008 local terms energy: -166.939949 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -609.405968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.405968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561684 (E_RNA) where: Base-Base interactions energy: -451.320 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.269 local terms energy: -157.972738 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -537.655459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.363307 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -153.635 Base-Backbone interact. energy: -1.127 local terms energy: -124.706443 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -38.096 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -549.016542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649005 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -158.990 Base-Backbone interact. energy: 3.682 local terms energy: -131.255713 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -552.910632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985373 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.213 local terms energy: -134.008491 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -513.697934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617798 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.505 local terms energy: -113.086647 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -35.839 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -642.525630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.525630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.063352 (E_RNA) where: Base-Base interactions energy: -475.904 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.294 local terms energy: -166.865239 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -631.142736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.142736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.186220 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -177.656 Base-Backbone interact. energy: -0.001 local terms energy: -163.907204 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -636.225329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.225329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.280382 (E_RNA) where: Base-Base interactions energy: -465.002 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.004 local terms energy: -171.274401 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -49.064 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -623.892132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.892132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.328942 (E_RNA) where: Base-Base interactions energy: -458.046 where: short stacking energy: -179.473 Base-Backbone interact. energy: -0.001 local terms energy: -166.281980 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -624.831138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.831138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.112365 (E_RNA) where: Base-Base interactions energy: -460.590 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.001 local terms energy: -164.521368 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -603.203262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.533548 (E_RNA) where: Base-Base interactions energy: -456.918 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.004 local terms energy: -146.612433 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -573.222163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324751 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -160.190 Base-Backbone interact. energy: 0.964 local terms energy: -151.203521 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -544.162454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735284 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -148.693 Base-Backbone interact. energy: 0.299 local terms energy: -135.355982 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -541.842348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.842348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186700 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -151.571 Base-Backbone interact. energy: 0.945 local terms energy: -125.066450 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -532.272568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664536 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -148.757 Base-Backbone interact. energy: 2.391 local terms energy: -135.556350 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -636.521082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.521082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632853 (E_RNA) where: Base-Base interactions energy: -477.435 where: short stacking energy: -183.221 Base-Backbone interact. energy: -0.001 local terms energy: -159.196772 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.682 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: 143 Temperature: 0.950000 Total energy: -642.023135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.023135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.148631 (E_RNA) where: Base-Base interactions energy: -469.273 where: short stacking energy: -177.141 Base-Backbone interact. energy: -0.005 local terms energy: -174.097970 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -632.972329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.972329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.036842 (E_RNA) where: Base-Base interactions energy: -468.507 where: short stacking energy: -178.542 Base-Backbone interact. energy: -0.004 local terms energy: -164.526037 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -619.751684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.751684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.125156 (E_RNA) where: Base-Base interactions energy: -462.109 where: short stacking energy: -180.406 Base-Backbone interact. energy: -0.002 local terms energy: -159.086040 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -619.299387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.476197 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.002 local terms energy: -155.772266 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.906 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -601.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230441 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.156 local terms energy: -157.823877 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -574.904584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327765 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -170.793 Base-Backbone interact. energy: 2.224 local terms energy: -132.377616 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -546.062576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.062576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462358 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.656 local terms energy: -135.140365 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -526.695394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.695394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.385945 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.430 local terms energy: -121.577086 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -515.488712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.488712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.307731 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -153.069 Base-Backbone interact. energy: 5.544 local terms energy: -131.028814 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.297 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -637.805567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.805567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.172087 (E_RNA) where: Base-Base interactions energy: -472.198 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.001 local terms energy: -165.973872 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -637.224960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.224960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.401437 (E_RNA) where: Base-Base interactions energy: -473.435 where: short stacking energy: -180.931 Base-Backbone interact. energy: -0.002 local terms energy: -163.964321 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.064 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -628.155687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.155687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.240464 (E_RNA) where: Base-Base interactions energy: -471.771 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.329 local terms energy: -156.140132 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.870 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -616.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.736066 (E_RNA) where: Base-Base interactions energy: -457.089 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.238 local terms energy: -159.787403 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -608.389681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.486913 (E_RNA) where: Base-Base interactions energy: -457.221 where: short stacking energy: -174.674 Base-Backbone interact. energy: -0.211 local terms energy: -151.210929 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -602.012332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690038 (E_RNA) where: Base-Base interactions energy: -448.531 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.001 local terms energy: -154.207613 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.678 (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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -564.707320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.914389 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.319 local terms energy: -146.579450 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -553.793506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.793506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037907 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -158.258 Base-Backbone interact. energy: -1.430 local terms energy: -137.147659 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -523.879724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721195 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -147.871 Base-Backbone interact. energy: 2.391 local terms energy: -127.901789 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 2.841 (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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -531.178318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113573 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -157.247 Base-Backbone interact. energy: -2.225 local terms energy: -123.914665 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -651.222325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.222325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.549432 (E_RNA) where: Base-Base interactions energy: -482.091 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.576 local terms energy: -170.090744 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -631.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.761876 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -177.784 Base-Backbone interact. energy: -0.042 local terms energy: -164.301403 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.608 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -635.226685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.453641 (E_RNA) where: Base-Base interactions energy: -471.255 where: short stacking energy: -183.671 Base-Backbone interact. energy: -0.126 local terms energy: -164.072970 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.228 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -619.782662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.782662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.072358 (E_RNA) where: Base-Base interactions energy: -464.185 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.000 local terms energy: -155.886725 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.768 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -607.506045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706861 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.001 local terms energy: -153.268526 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.201 (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: 145 Temperature: 1.150000 Total energy: -567.109872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530797 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.246 local terms energy: -141.881146 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -597.105378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574325 (E_RNA) where: Base-Base interactions energy: -450.179 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.023 local terms energy: -147.371819 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -550.150276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655703 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -143.611 Base-Backbone interact. energy: 0.689 local terms energy: -146.040960 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -546.556507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594118 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.347 local terms energy: -130.509117 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -552.753097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299219 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -161.500 Base-Backbone interact. energy: 3.385 local terms energy: -135.266854 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.112 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -635.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500805 (E_RNA) where: Base-Base interactions energy: -472.986 where: short stacking energy: -181.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.513679 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -640.096146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.096146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.338127 (E_RNA) where: Base-Base interactions energy: -470.325 where: short stacking energy: -179.664 Base-Backbone interact. energy: -0.000 local terms energy: -170.013047 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -622.648315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.648315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.967007 (E_RNA) where: Base-Base interactions energy: -454.368 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.422 local terms energy: -168.176326 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -617.642656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.642656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.817908 (E_RNA) where: Base-Base interactions energy: -474.221 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.000 local terms energy: -143.596317 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -613.905539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.905539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056311 (E_RNA) where: Base-Base interactions energy: -458.164 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.047 local terms energy: -155.845693 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -558.157375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105020 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -161.307 Base-Backbone interact. energy: 1.597 local terms energy: -142.170835 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -41.113 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -604.712316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.314431 (E_RNA) where: Base-Base interactions energy: -456.633 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.003 local terms energy: -148.678813 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -545.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156954 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.921 local terms energy: -135.797873 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -542.117085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.117085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674263 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -155.296 Base-Backbone interact. energy: 0.058 local terms energy: -122.551441 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.291 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -538.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900934 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -152.901 Base-Backbone interact. energy: 2.758 local terms energy: -134.597690 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -648.930964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.930964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.175588 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.000 local terms energy: -167.009803 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -641.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.902903 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -182.568 Base-Backbone interact. energy: -0.157 local terms energy: -168.214534 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -640.366328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.366328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449941 (E_RNA) where: Base-Base interactions energy: -479.657 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.001 local terms energy: -160.791918 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -52.295 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -620.963155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.963155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240180 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.001 local terms energy: -159.547692 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -51.940 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -615.980931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.343377 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.001 local terms energy: -157.888402 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -611.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.956048 (E_RNA) where: Base-Base interactions energy: -458.944 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.010048 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -553.451684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429112 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -160.513 Base-Backbone interact. energy: 0.222 local terms energy: -148.110011 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -539.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.237879 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -148.388 Base-Backbone interact. energy: 0.219 local terms energy: -135.429258 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -533.830874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160092 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -150.346 Base-Backbone interact. energy: 1.839 local terms energy: -120.402207 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -552.860731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092379 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -159.468 Base-Backbone interact. energy: 3.218 local terms energy: -126.455605 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -43.177 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -634.542592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.542592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.951570 (E_RNA) where: Base-Base interactions energy: -465.630 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.001 local terms energy: -169.320815 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -638.354096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.354096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.445864 (E_RNA) where: Base-Base interactions energy: -472.828 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.043 local terms energy: -166.476631 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -629.304516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.304516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.489812 (E_RNA) where: Base-Base interactions energy: -470.589 where: short stacking energy: -177.764 Base-Backbone interact. energy: -0.001 local terms energy: -158.899298 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.776 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -625.802227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.802227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.985792 (E_RNA) where: Base-Base interactions energy: -470.220 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.764518 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -618.368844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.368844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.949267 (E_RNA) where: Base-Base interactions energy: -461.508 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.575 local terms energy: -156.866349 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.680 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -607.723439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931601 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.041 local terms energy: -155.580457 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -558.448436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990787 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -154.035 Base-Backbone interact. energy: 3.098 local terms energy: -140.080826 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.595 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: 148 Temperature: 1.250000 Total energy: -528.712256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550770 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -145.457 Base-Backbone interact. energy: 0.291 local terms energy: -132.923967 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -531.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736719 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.215 local terms energy: -127.105914 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -545.082209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889639 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -159.988 Base-Backbone interact. energy: -1.661 local terms energy: -120.572153 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -638.706011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.706011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.154204 (E_RNA) where: Base-Base interactions energy: -474.890 where: short stacking energy: -183.302 Base-Backbone interact. energy: -0.302 local terms energy: -163.962757 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.643 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -637.916192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.916192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.489835 (E_RNA) where: Base-Base interactions energy: -472.868 where: short stacking energy: -180.176 Base-Backbone interact. energy: -0.125 local terms energy: -165.496718 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.160 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -633.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.222577 (E_RNA) where: Base-Base interactions energy: -469.115 where: short stacking energy: -179.849 Base-Backbone interact. energy: -0.197 local terms energy: -164.502002 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -619.020961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.020961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.123017 (E_RNA) where: Base-Base interactions energy: -468.954 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.197 local terms energy: -149.971712 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.834 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: 149 Temperature: 1.100000 Total energy: -617.068418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.068418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133429 (E_RNA) where: Base-Base interactions energy: -470.784 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.002 local terms energy: -146.347061 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -572.414519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650781 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.371 local terms energy: -142.536485 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -595.058204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342951 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.004 local terms energy: -147.117855 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -538.825936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923207 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -150.648 Base-Backbone interact. energy: 0.290 local terms energy: -125.950971 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -37.055 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -548.810671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273798 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -154.304 Base-Backbone interact. energy: 0.300 local terms energy: -142.004479 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -524.350173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.929688 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.398 local terms energy: -135.119236 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -635.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.245708 (E_RNA) where: Base-Base interactions energy: -476.874 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.002 local terms energy: -158.697881 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.045 (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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -636.481471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.160933 (E_RNA) where: Base-Base interactions energy: -470.304 where: short stacking energy: -180.540 Base-Backbone interact. energy: -0.003 local terms energy: -166.853972 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.501 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -622.220254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.220254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.550119 (E_RNA) where: Base-Base interactions energy: -461.917 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.001 local terms energy: -160.631887 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -619.126167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.126167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.395788 (E_RNA) where: Base-Base interactions energy: -470.837 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.001 local terms energy: -148.557916 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -568.168801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.557379 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -159.462 Base-Backbone interact. energy: -1.379 local terms energy: -132.443917 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -613.386612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.386612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655259 (E_RNA) where: Base-Base interactions energy: -460.450 where: short stacking energy: -177.819 Base-Backbone interact. energy: -0.281 local terms energy: -152.923962 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -600.778732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031238 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.123 local terms energy: -148.374422 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -542.121410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665848 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.442 local terms energy: -128.443546 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -38.303 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -532.966480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.966480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212157 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -150.340 Base-Backbone interact. energy: 1.727 local terms energy: -132.883914 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -36.476 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -528.742882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851999 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -151.046 Base-Backbone interact. energy: -1.153 local terms energy: -129.630971 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -640.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.188959 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -177.747 Base-Backbone interact. energy: -0.414 local terms energy: -175.313693 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -638.306403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.306403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.477183 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -185.588 Base-Backbone interact. energy: -0.386 local terms energy: -163.263549 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -629.981136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.981136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.081735 (E_RNA) where: Base-Base interactions energy: -473.310 where: short stacking energy: -182.575 Base-Backbone interact. energy: -0.042 local terms energy: -156.729997 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.151 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: 151 Temperature: 1.050000 Total energy: -616.987151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.102396 (E_RNA) where: Base-Base interactions energy: -461.116 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.041 local terms energy: -155.945363 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.786 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -567.140122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.140122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197843 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -157.981 Base-Backbone interact. energy: -1.251 local terms energy: -137.257905 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -41.718 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: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -605.385368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201030 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.197 local terms energy: -153.866016 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -607.812669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178852 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.000 local terms energy: -165.484725 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.490 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -539.069589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.069589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.130004 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -151.488 Base-Backbone interact. energy: 1.474 local terms energy: -138.823283 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -40.413 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -537.349528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332641 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -141.547 Base-Backbone interact. energy: -2.118 local terms energy: -139.831349 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -511.427383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.427383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.055938 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -146.205 Base-Backbone interact. energy: 1.042 local terms energy: -119.792037 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -643.475859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.475859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.546776 (E_RNA) where: Base-Base interactions energy: -474.787 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.003 local terms energy: -168.766161 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -640.762782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.762782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.874099 (E_RNA) where: Base-Base interactions energy: -467.189 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.001 local terms energy: -173.685044 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -622.908771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.908771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.028506 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -179.014 Base-Backbone interact. energy: -0.000 local terms energy: -154.667898 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -627.134765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.134765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.414037 (E_RNA) where: Base-Base interactions energy: -468.114 where: short stacking energy: -181.664 Base-Backbone interact. energy: -0.002 local terms energy: -159.297362 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -610.508501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.808420 (E_RNA) where: Base-Base interactions energy: -466.047 where: short stacking energy: -179.113 Base-Backbone interact. energy: -0.002 local terms energy: -144.759900 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -551.781680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157337 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.775 local terms energy: -137.612688 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -611.264397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282684 (E_RNA) where: Base-Base interactions energy: -458.327 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.002 local terms energy: -152.953395 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -45.572 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -541.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.728510 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.818 local terms energy: -135.532006 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -540.761468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.761468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507369 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.204 local terms energy: -136.394841 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -512.792313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.108117 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -137.548 Base-Backbone interact. energy: 0.257 local terms energy: -139.813791 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -640.344174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.344174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.717605 (E_RNA) where: Base-Base interactions energy: -477.420 where: short stacking energy: -183.728 Base-Backbone interact. energy: -0.082 local terms energy: -163.214781 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -623.646543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.646543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.786919 (E_RNA) where: Base-Base interactions energy: -468.760 where: short stacking energy: -179.637 Base-Backbone interact. energy: -0.001 local terms energy: -155.025412 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.919 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: 153 Temperature: 1.000000 Total energy: -626.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.201297 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -179.838 Base-Backbone interact. energy: -0.000 local terms energy: -164.045989 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -616.774575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.774575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864789 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.002 local terms energy: -151.131889 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -618.696268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.696268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867875 (E_RNA) where: Base-Base interactions energy: -463.189 where: short stacking energy: -179.538 Base-Backbone interact. energy: -0.001 local terms energy: -155.677624 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -612.326432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.734983 (E_RNA) where: Base-Base interactions energy: -450.983 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.001 local terms energy: -161.751520 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -554.930707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.930707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454138 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -158.842 Base-Backbone interact. energy: 1.617 local terms energy: -144.448262 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 2.523 (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: 153 Temperature: 1.250000 Total energy: -540.333597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034614 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -157.984 Base-Backbone interact. energy: 0.008 local terms energy: -126.068044 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -41.618 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -549.306416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556867 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.187 local terms energy: -136.164615 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.331 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -505.164906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.035892 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -146.029 Base-Backbone interact. energy: 0.473 local terms energy: -125.649699 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 3.871 (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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -640.383297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.383297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.510984 (E_RNA) where: Base-Base interactions energy: -471.138 where: short stacking energy: -179.481 Base-Backbone interact. energy: -0.041 local terms energy: -169.331950 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -632.727027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.727027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.826010 (E_RNA) where: Base-Base interactions energy: -471.614 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.001 local terms energy: -161.211069 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.108 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -620.624525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.624525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.829083 (E_RNA) where: Base-Base interactions energy: -465.405 where: short stacking energy: -182.383 Base-Backbone interact. energy: -0.005 local terms energy: -156.283645 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -625.926809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.926809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.420876 (E_RNA) where: Base-Base interactions energy: -466.464 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.042 local terms energy: -159.914906 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -48.532 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -605.054028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.054028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634800 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.000 local terms energy: -155.337401 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -600.209120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488759 (E_RNA) where: Base-Base interactions energy: -456.916 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.001 local terms energy: -143.571561 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -561.360404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041687 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.243 local terms energy: -146.226203 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -541.333583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.333583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010481 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -149.478 Base-Backbone interact. energy: 0.307 local terms energy: -137.660976 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -513.165455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358882 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -139.482 Base-Backbone interact. energy: 4.137 local terms energy: -138.988705 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -547.813643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453872 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.635 local terms energy: -127.229610 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.846 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -643.670550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.670550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.035254 (E_RNA) where: Base-Base interactions energy: -476.781 where: short stacking energy: -183.177 Base-Backbone interact. energy: -0.159 local terms energy: -167.094699 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.259 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -622.407703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.407703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.514559 (E_RNA) where: Base-Base interactions energy: -463.787 where: short stacking energy: -179.580 Base-Backbone interact. energy: -0.001 local terms energy: -159.009374 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -626.675173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.675173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.954264 (E_RNA) where: Base-Base interactions energy: -466.460 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.000 local terms energy: -161.243028 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -615.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201216 (E_RNA) where: Base-Base interactions energy: -456.170 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.002 local terms energy: -160.028610 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.271 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -619.049018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.049018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.302043 (E_RNA) where: Base-Base interactions energy: -464.676 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.001 local terms energy: -154.624647 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.939 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -574.201399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803689 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.344 local terms energy: -149.576098 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -591.481053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887876 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.488 local terms energy: -145.780211 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -541.579877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204917 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -150.659 Base-Backbone interact. energy: 4.249 local terms energy: -137.177192 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -534.036006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.738603 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -146.721 Base-Backbone interact. energy: 2.223 local terms energy: -128.909946 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.431 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -543.464422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.464422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619745 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -154.030 Base-Backbone interact. energy: 0.873 local terms energy: -138.971854 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -634.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.628470 (E_RNA) where: Base-Base interactions energy: -471.277 where: short stacking energy: -180.439 Base-Backbone interact. energy: -0.002 local terms energy: -163.350087 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -636.784257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.784257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.356248 (E_RNA) where: Base-Base interactions energy: -470.514 where: short stacking energy: -181.695 Base-Backbone interact. energy: -0.003 local terms energy: -166.839577 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.714 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: 156 Temperature: 1.000000 Total energy: -627.949186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.949186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186240 (E_RNA) where: Base-Base interactions energy: -474.293 where: short stacking energy: -183.657 Base-Backbone interact. energy: -0.004 local terms energy: -153.889667 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -621.088389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.088389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.213986 (E_RNA) where: Base-Base interactions energy: -459.988 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.000 local terms energy: -161.263342 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -613.877393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.877393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992996 (E_RNA) where: Base-Base interactions energy: -454.142 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.238 local terms energy: -159.612377 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204956 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -168.011 Base-Backbone interact. energy: 1.173 local terms energy: -145.187635 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -547.944920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638220 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -156.697 Base-Backbone interact. energy: 4.048 local terms energy: -136.069700 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -576.545580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702335 (E_RNA) where: Base-Base interactions energy: -449.215 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.283 local terms energy: -127.203643 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -547.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502077 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -157.625 Base-Backbone interact. energy: 4.852 local terms energy: -138.627163 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -520.606394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.501720 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -145.003 Base-Backbone interact. energy: 0.722 local terms energy: -121.751664 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -638.763215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.763215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.159282 (E_RNA) where: Base-Base interactions energy: -473.697 where: short stacking energy: -184.381 Base-Backbone interact. energy: -0.000 local terms energy: -165.461801 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -632.484304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.484304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.604144 (E_RNA) where: Base-Base interactions energy: -473.547 where: short stacking energy: -180.531 Base-Backbone interact. energy: -0.001 local terms energy: -159.056154 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -632.254837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.254837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.593962 (E_RNA) where: Base-Base interactions energy: -470.657 where: short stacking energy: -179.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.187278 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.339 (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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -625.497408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.497408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.824537 (E_RNA) where: Base-Base interactions energy: -468.861 where: short stacking energy: -180.834 Base-Backbone interact. energy: -0.000 local terms energy: -156.963496 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -611.875771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.875771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019933 (E_RNA) where: Base-Base interactions energy: -458.286 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.054 local terms energy: -155.271918 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -561.669029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245376 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -152.005 Base-Backbone interact. energy: 1.810 local terms energy: -145.755077 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -562.579078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400950 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -158.085 Base-Backbone interact. energy: 1.256 local terms energy: -149.063916 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -585.967294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.230403 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.005 local terms energy: -145.432498 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -46.565 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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -540.889226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.889226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.830773 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -161.326 Base-Backbone interact. energy: 1.817 local terms energy: -130.614437 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -517.307618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.435771 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.554 local terms energy: -129.093504 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -639.500811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.500811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.570426 (E_RNA) where: Base-Base interactions energy: -471.684 where: short stacking energy: -178.187 Base-Backbone interact. energy: -0.001 local terms energy: -167.885360 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -640.511310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.511310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.690242 (E_RNA) where: Base-Base interactions energy: -476.864 where: short stacking energy: -181.061 Base-Backbone interact. energy: -0.156 local terms energy: -163.669707 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -637.118043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.118043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.181533 (E_RNA) where: Base-Base interactions energy: -474.760 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.003 local terms energy: -162.419003 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -623.060013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.060013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.293463 (E_RNA) where: Base-Base interactions energy: -470.751 where: short stacking energy: -182.617 Base-Backbone interact. energy: -0.317 local terms energy: -152.225246 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -611.764946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.764946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.963152 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.042 local terms energy: -156.883984 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -561.553312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200330 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -158.581 Base-Backbone interact. energy: 8.278 local terms energy: -148.894709 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -41.904 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -591.097571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235792 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.000 local terms energy: -157.760003 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -555.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648956 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.907 local terms energy: -135.630836 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -41.550 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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -533.441228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.441228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724652 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -144.021 Base-Backbone interact. energy: -1.506 local terms energy: -145.935325 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 3.283 (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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -543.105433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.250884 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.080 local terms energy: -135.173254 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -645.521010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.521010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.585433 (E_RNA) where: Base-Base interactions energy: -481.798 where: short stacking energy: -183.954 Base-Backbone interact. energy: 2.163 local terms energy: -165.951057 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -637.162042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.162042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.385788 (E_RNA) where: Base-Base interactions energy: -471.597 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.216 local terms energy: -165.571862 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -625.593963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.593963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.780825 (E_RNA) where: Base-Base interactions energy: -464.791 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.005 local terms energy: -160.985405 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.398 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -615.392371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.392371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.641413 (E_RNA) where: Base-Base interactions energy: -456.920 where: short stacking energy: -178.360 Base-Backbone interact. energy: -0.004 local terms energy: -158.717619 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -620.865278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.865278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.086319 (E_RNA) where: Base-Base interactions energy: -456.648 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.001 local terms energy: -164.436453 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -571.584700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918546 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -153.336 Base-Backbone interact. energy: 1.758 local terms energy: -146.706369 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -585.889282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164939 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.002 local terms energy: -144.065834 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -542.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676079 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -153.640 Base-Backbone interact. energy: 3.393 local terms energy: -148.409582 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -551.960779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387538 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -160.284 Base-Backbone interact. energy: 6.485 local terms energy: -147.157441 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -39.047 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -530.307371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780116 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -161.004 Base-Backbone interact. energy: 0.111 local terms energy: -107.486658 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -644.922677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.922677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.986801 (E_RNA) where: Base-Base interactions energy: -475.989 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.122 local terms energy: -168.875964 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -639.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.558450 (E_RNA) where: Base-Base interactions energy: -474.022 where: short stacking energy: -183.420 Base-Backbone interact. energy: -0.157 local terms energy: -165.378694 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -610.951073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.951073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.158166 (E_RNA) where: Base-Base interactions energy: -461.352 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.005 local terms energy: -149.800684 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -624.203054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.203054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.258879 (E_RNA) where: Base-Base interactions energy: -473.087 where: short stacking energy: -181.241 Base-Backbone interact. energy: -0.042 local terms energy: -151.130333 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -49.059 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: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -606.435270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.435270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.001083 (E_RNA) where: Base-Base interactions energy: -463.500 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.001 local terms energy: -143.499960 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -554.966929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778240 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -153.989 Base-Backbone interact. energy: 2.364 local terms energy: -133.780635 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -591.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289288 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.122 local terms energy: -132.111869 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -46.258 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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -557.091068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403288 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -156.155 Base-Backbone interact. energy: 3.376 local terms energy: -144.354346 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -550.930343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331253 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -150.467 Base-Backbone interact. energy: -1.302 local terms energy: -140.462778 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -537.937410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827783 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.522 local terms energy: -134.762326 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -641.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.421195 (E_RNA) where: Base-Base interactions energy: -472.055 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.239 local terms energy: -169.274020 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -623.109241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.109241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.338088 (E_RNA) where: Base-Base interactions energy: -464.273 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.004 local terms energy: -159.060950 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -624.492050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.492050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.624862 (E_RNA) where: Base-Base interactions energy: -459.075 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.001 local terms energy: -165.548733 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.021 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: 161 Temperature: 1.050000 Total energy: -618.565626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.672822 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.122 local terms energy: -157.495353 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -614.977500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438412 (E_RNA) where: Base-Base interactions energy: -459.169 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.010 local terms energy: -156.258962 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -606.807792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067799 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.149 local terms energy: -153.056502 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -548.006296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395061 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -153.398 Base-Backbone interact. energy: 2.137 local terms energy: -135.754607 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -561.437990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964856 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -156.610 Base-Backbone interact. energy: 0.190 local terms energy: -136.692039 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -537.977234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085972 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -152.198 Base-Backbone interact. energy: 1.066 local terms energy: -125.087803 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -543.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599561 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -147.003 Base-Backbone interact. energy: 2.816 local terms energy: -137.324368 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -645.540203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.540203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.796091 (E_RNA) where: Base-Base interactions energy: -476.985 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.000 local terms energy: -168.973197 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -632.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.149101 (E_RNA) where: Base-Base interactions energy: -473.814 where: short stacking energy: -180.932 Base-Backbone interact. energy: 0.723 local terms energy: -159.058911 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -52.198 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: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -633.181601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.181601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.256160 (E_RNA) where: Base-Base interactions energy: -479.380 where: short stacking energy: -182.544 Base-Backbone interact. energy: -0.001 local terms energy: -153.875367 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.122 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -619.751772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.751772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.989834 (E_RNA) where: Base-Base interactions energy: -462.024 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.001 local terms energy: -157.964054 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -615.358925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.601428 (E_RNA) where: Base-Base interactions energy: -466.455 where: short stacking energy: -180.567 Base-Backbone interact. energy: -0.002 local terms energy: -149.144791 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.873 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -613.160505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.160505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.359694 (E_RNA) where: Base-Base interactions energy: -456.686 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.002 local terms energy: -156.671628 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.903 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: 162 Temperature: 1.200000 Total energy: -560.915544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324832 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.456 local terms energy: -142.307740 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -535.974370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411580 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -144.671 Base-Backbone interact. energy: 0.730 local terms energy: -143.323297 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -528.028629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807497 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.085 local terms energy: -124.561646 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -539.071986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182695 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -154.206 Base-Backbone interact. energy: 2.243 local terms energy: -142.660592 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -637.025230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.025230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.491922 (E_RNA) where: Base-Base interactions energy: -474.311 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.198 local terms energy: -165.241355 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -637.198267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.198267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.456364 (E_RNA) where: Base-Base interactions energy: -478.004 where: short stacking energy: -181.880 Base-Backbone interact. energy: -0.000 local terms energy: -159.451805 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -623.429056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.429056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.852459 (E_RNA) where: Base-Base interactions energy: -462.727 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.124793 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -622.247982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.247982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.710151 (E_RNA) where: Base-Base interactions energy: -465.467 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.001 local terms energy: -157.242278 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -608.609043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764746 (E_RNA) where: Base-Base interactions energy: -459.479 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.012 local terms energy: -149.273564 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.653 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -615.583457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.844817 (E_RNA) where: Base-Base interactions energy: -471.979 where: short stacking energy: -178.033 Base-Backbone interact. energy: -0.000 local terms energy: -143.865343 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -556.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783935 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -161.093 Base-Backbone interact. energy: 1.915 local terms energy: -122.982376 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -542.938961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689851 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -159.948 Base-Backbone interact. energy: 1.716 local terms energy: -143.581506 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -531.665065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.665065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441188 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -149.472 Base-Backbone interact. energy: 3.584 local terms energy: -126.067708 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -519.265945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924650 (E_RNA) where: Base-Base interactions energy: -386.829 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.852 local terms energy: -133.243337 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -640.502004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.502004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.574236 (E_RNA) where: Base-Base interactions energy: -471.292 where: short stacking energy: -182.670 Base-Backbone interact. energy: -0.001 local terms energy: -169.281513 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -633.197527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.197527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375411 (E_RNA) where: Base-Base interactions energy: -468.755 where: short stacking energy: -178.478 Base-Backbone interact. energy: -0.737 local terms energy: -163.883212 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -631.200572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.200572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.295941 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -178.595 Base-Backbone interact. energy: -0.002 local terms energy: -161.713558 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -616.930384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.203883 (E_RNA) where: Base-Base interactions energy: -466.798 where: short stacking energy: -180.941 Base-Backbone interact. energy: -0.042 local terms energy: -151.240916 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -611.974964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496781 (E_RNA) where: Base-Base interactions energy: -457.569 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.290 local terms energy: -154.637317 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -50.094 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -605.736236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247609 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.173 local terms energy: -152.798679 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -571.009247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609049 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -162.493 Base-Backbone interact. energy: 0.225 local terms energy: -141.183114 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -540.324976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719598 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -153.046 Base-Backbone interact. energy: 0.498 local terms energy: -127.821437 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.236 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -539.216606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.216606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818301 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.767 local terms energy: -120.376368 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -526.113150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.358288 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -140.532 Base-Backbone interact. energy: 1.573 local terms energy: -133.460567 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -640.513584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.513584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.632649 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.004 local terms energy: -171.294452 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -632.013610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.013610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.351174 (E_RNA) where: Base-Base interactions energy: -466.602 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.280 local terms energy: -165.469381 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -626.315225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.420156 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.005652 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.277 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -628.768796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.768796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.013345 (E_RNA) where: Base-Base interactions energy: -466.043 where: short stacking energy: -178.006 Base-Backbone interact. energy: -0.239 local terms energy: -162.731607 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -603.572700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.572700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868830 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.281 local terms energy: -152.485901 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -597.166263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.351939 (E_RNA) where: Base-Base interactions energy: -461.714 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.494 local terms energy: -135.143567 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -552.575737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768992 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -153.745 Base-Backbone interact. energy: 0.751 local terms energy: -134.094058 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -551.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933107 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -145.600 Base-Backbone interact. energy: 0.730 local terms energy: -145.517297 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -41.063 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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -548.048476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351402 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -156.765 Base-Backbone interact. energy: 1.956 local terms energy: -132.755750 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -543.109469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523871 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -159.752 Base-Backbone interact. energy: 0.421 local terms energy: -124.396917 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -639.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.074785 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -178.657 Base-Backbone interact. energy: -0.280 local terms energy: -167.622242 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.707 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: 166 Temperature: 0.950000 Total energy: -631.213696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.213696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.395432 (E_RNA) where: Base-Base interactions energy: -472.604 where: short stacking energy: -180.865 Base-Backbone interact. energy: -0.001 local terms energy: -158.790417 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -618.907428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.907428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.983666 (E_RNA) where: Base-Base interactions energy: -465.697 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.002 local terms energy: -153.285265 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.678 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: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -625.035076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.432343 (E_RNA) where: Base-Base interactions energy: -464.989 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.001 local terms energy: -160.442063 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -613.974001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.974001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065316 (E_RNA) where: Base-Base interactions energy: -462.139 where: short stacking energy: -179.055 Base-Backbone interact. energy: -0.280 local terms energy: -151.645794 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -604.075638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720328 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -159.912268 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -579.347657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371821 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -164.962 Base-Backbone interact. energy: 2.021 local terms energy: -139.125364 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -563.240719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648613 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.825 local terms energy: -142.735301 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -543.241262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817349 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.842 local terms energy: -125.016176 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -524.040061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914950 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.407 local terms energy: -122.509752 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 11.875 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -638.350427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.350427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.736040 (E_RNA) where: Base-Base interactions energy: -475.349 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.003 local terms energy: -164.339919 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -630.870138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.870138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.152923 (E_RNA) where: Base-Base interactions energy: -475.362 where: short stacking energy: -180.529 Base-Backbone interact. energy: 0.174 local terms energy: -155.964804 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -47.022 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: 167 Temperature: 1.000000 Total energy: -634.328286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.328286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.789389 (E_RNA) where: Base-Base interactions energy: -468.361 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.238 local terms energy: -166.189611 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.875 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -629.797627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.797627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.146689 (E_RNA) where: Base-Base interactions energy: -463.730 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.006 local terms energy: -166.411008 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -613.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.515007 (E_RNA) where: Base-Base interactions energy: -464.690 where: short stacking energy: -182.581 Base-Backbone interact. energy: -0.004 local terms energy: -149.481141 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -600.915374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654514 (E_RNA) where: Base-Base interactions energy: -448.394 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.012 local terms energy: -153.248256 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -557.841968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236392 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -160.157 Base-Backbone interact. energy: 1.626 local terms energy: -133.965535 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -556.999456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729533 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -154.590 Base-Backbone interact. energy: 0.406 local terms energy: -145.430504 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -535.298465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.298465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.309657 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -152.636 Base-Backbone interact. energy: 4.291 local terms energy: -125.542556 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -541.082243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342920 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -152.621 Base-Backbone interact. energy: 0.775 local terms energy: -126.409821 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.292 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -635.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694782 (E_RNA) where: Base-Base interactions energy: -472.382 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.163 local terms energy: -163.149596 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -628.761517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.052218 (E_RNA) where: Base-Base interactions energy: -474.474 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.000 local terms energy: -154.577662 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.933 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: 168 Temperature: 1.000000 Total energy: -631.751999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.751999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.858140 (E_RNA) where: Base-Base interactions energy: -468.674 where: short stacking energy: -179.043 Base-Backbone interact. energy: -0.212 local terms energy: -162.972513 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.783 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -619.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.322913 (E_RNA) where: Base-Base interactions energy: -465.749 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.002 local terms energy: -153.572029 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.322 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -603.307835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568185 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.122 local terms energy: -157.030480 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -603.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543437 (E_RNA) where: Base-Base interactions energy: -453.997 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.225 local terms energy: -149.321068 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -572.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786871 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -156.377 Base-Backbone interact. energy: -1.151 local terms energy: -150.075388 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -40.026 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -547.104429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.607535 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -153.501 Base-Backbone interact. energy: -1.443 local terms energy: -131.680097 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -533.573018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323748 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -143.902 Base-Backbone interact. energy: 0.411 local terms energy: -137.041461 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 3.751 (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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -505.104939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.104939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.894261 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.784 local terms energy: -128.179082 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -631.659338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.659338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.990617 (E_RNA) where: Base-Base interactions energy: -475.287 where: short stacking energy: -184.737 Base-Backbone interact. energy: -0.212 local terms energy: -156.491399 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -628.087457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.087457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159245 (E_RNA) where: Base-Base interactions energy: -472.849 where: short stacking energy: -180.897 Base-Backbone interact. energy: -0.000 local terms energy: -156.211036 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -634.762264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.762264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.831167 (E_RNA) where: Base-Base interactions energy: -470.010 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.320 local terms energy: -164.500368 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -615.893221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.920997 (E_RNA) where: Base-Base interactions energy: -452.755 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.000 local terms energy: -163.165835 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -616.186966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.186966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.417975 (E_RNA) where: Base-Base interactions energy: -458.507 where: short stacking energy: -175.266 Base-Backbone interact. energy: -0.001 local terms energy: -157.959071 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -564.887177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505405 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.490 local terms energy: -127.663804 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.214 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -606.356959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782567 (E_RNA) where: Base-Base interactions energy: -457.073 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.279 local terms energy: -149.430351 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -551.626236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950439 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.489 local terms energy: -130.680033 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -528.577130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.353734 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -152.154 Base-Backbone interact. energy: 0.704 local terms energy: -128.226057 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.777 (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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -523.948100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.948100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.296798 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.950 local terms energy: -123.727127 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -634.385512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.385512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.541226 (E_RNA) where: Base-Base interactions energy: -468.848 where: short stacking energy: -181.715 Base-Backbone interact. energy: -0.049 local terms energy: -165.827583 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -632.079067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.079067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.522663 (E_RNA) where: Base-Base interactions energy: -478.530 where: short stacking energy: -184.830 Base-Backbone interact. energy: -0.486 local terms energy: -153.506342 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -633.989444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.989444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.120810 (E_RNA) where: Base-Base interactions energy: -470.187 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.001 local terms energy: -163.932427 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -616.626538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.626538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.975082 (E_RNA) where: Base-Base interactions energy: -462.904 where: short stacking energy: -178.881 Base-Backbone interact. energy: -0.211 local terms energy: -153.859169 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -616.789889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.789889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.971068 (E_RNA) where: Base-Base interactions energy: -462.251 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.320 local terms energy: -154.540956 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -583.039206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585260 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -164.444 Base-Backbone interact. energy: 1.590 local terms energy: -147.173622 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -559.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031566 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -166.477 Base-Backbone interact. energy: -1.313 local terms energy: -134.517108 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -601.148179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.148179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570735 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.001 local terms energy: -150.383869 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.807 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -534.458818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439408 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -148.099 Base-Backbone interact. energy: -1.144 local terms energy: -135.847134 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 3.981 (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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -540.812183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313376 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -154.451 Base-Backbone interact. energy: 2.657 local terms energy: -127.882408 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -634.698168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.698168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.023542 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -185.158 Base-Backbone interact. energy: -0.017 local terms energy: -158.329665 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -630.482949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.482949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.941624 (E_RNA) where: Base-Base interactions energy: -467.393 where: short stacking energy: -177.901 Base-Backbone interact. energy: -0.001 local terms energy: -163.548134 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -614.851262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.348537 (E_RNA) where: Base-Base interactions energy: -456.366 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.239 local terms energy: -158.743435 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -47.843 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -619.363190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.363190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.770847 (E_RNA) where: Base-Base interactions energy: -460.998 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.042 local terms energy: -158.730794 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -611.340761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492520 (E_RNA) where: Base-Base interactions energy: -458.437 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.988 local terms energy: -152.067874 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -565.576368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686712 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -159.735 Base-Backbone interact. energy: -1.455 local terms energy: -143.072534 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.110 (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: 171 Temperature: 1.200000 Total energy: -565.346483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807705 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -159.864 Base-Backbone interact. energy: 3.233 local terms energy: -145.907405 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -41.885 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -600.440068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074166 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.006 local terms energy: -154.781256 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -529.499542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.499542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.408651 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -157.483 Base-Backbone interact. energy: 0.945 local terms energy: -126.060549 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -540.594273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.594273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.793346 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -144.427 Base-Backbone interact. energy: 3.753 local terms energy: -147.864454 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -643.168817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.168817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.602837 (E_RNA) where: Base-Base interactions energy: -476.261 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.156 local terms energy: -167.186016 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -52.771 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -629.064175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.064175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.205952 (E_RNA) where: Base-Base interactions energy: -462.585 where: short stacking energy: -178.739 Base-Backbone interact. energy: -0.163 local terms energy: -168.545223 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -625.733409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.733409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.203637 (E_RNA) where: Base-Base interactions energy: -471.643 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.737 local terms energy: -153.822961 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.903 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -612.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.967180 (E_RNA) where: Base-Base interactions energy: -460.112 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.041 local terms energy: -152.813446 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.867 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: 172 Temperature: 1.100000 Total energy: -566.375261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815888 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -167.282 Base-Backbone interact. energy: 4.639 local terms energy: -130.851217 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.441 (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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -604.982995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.982995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528159 (E_RNA) where: Base-Base interactions energy: -458.957 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.001 local terms energy: -147.149262 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -598.353890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716720 (E_RNA) where: Base-Base interactions energy: -454.760 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.002 local terms energy: -143.954223 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.951 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -558.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277858 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.849 local terms energy: -127.242972 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -549.904608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.742032 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.491 local terms energy: -134.659379 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 3.837 (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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -532.417050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.417050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005368 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.316 local terms energy: -137.858980 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -643.159528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.159528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.337858 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -181.861 Base-Backbone interact. energy: -0.239 local terms energy: -171.178301 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -630.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069290 (E_RNA) where: Base-Base interactions energy: -470.841 where: short stacking energy: -185.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.227357 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -622.023569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.023569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.589730 (E_RNA) where: Base-Base interactions energy: -468.699 where: short stacking energy: -181.156 Base-Backbone interact. energy: -0.252 local terms energy: -154.091905 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -613.483044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027305 (E_RNA) where: Base-Base interactions energy: -457.094 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.007 local terms energy: -156.926637 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.172 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.500164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.826197 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -162.554 Base-Backbone interact. energy: 0.206 local terms energy: -142.212153 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -603.780317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014018 (E_RNA) where: Base-Base interactions energy: -455.608 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.036 local terms energy: -148.370329 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -597.082644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.082644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632429 (E_RNA) where: Base-Base interactions energy: -447.500 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.446 local terms energy: -149.686376 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -547.430756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165431 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -154.309 Base-Backbone interact. energy: 0.046 local terms energy: -141.481437 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -41.282 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -544.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478894 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -154.560 Base-Backbone interact. energy: 3.909 local terms energy: -140.326755 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -526.724427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.724427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.286892 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.525 local terms energy: -145.351695 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -638.767040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.767040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.020515 (E_RNA) where: Base-Base interactions energy: -475.104 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.002 local terms energy: -163.914277 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.719 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -632.525291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.525291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.583964 (E_RNA) where: Base-Base interactions energy: -475.667 where: short stacking energy: -179.272 Base-Backbone interact. energy: -0.004 local terms energy: -156.912581 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -631.348772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.348772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.454168 (E_RNA) where: Base-Base interactions energy: -470.520 where: short stacking energy: -180.297 Base-Backbone interact. energy: -0.005 local terms energy: -160.928560 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.608 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -621.436900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.556688 (E_RNA) where: Base-Base interactions energy: -463.743 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.000 local terms energy: -158.039132 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -616.344450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.777070 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.001 local terms energy: -165.674761 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -569.267735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468067 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -161.140 Base-Backbone interact. energy: 5.437 local terms energy: -140.143646 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -592.900274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225812 (E_RNA) where: Base-Base interactions energy: -446.557 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.290 local terms energy: -148.425265 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -543.017575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567915 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.887 local terms energy: -131.114227 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -541.292429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.292429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683110 (E_RNA) where: Base-Base interactions energy: -401.931 where: short stacking energy: -157.196 Base-Backbone interact. energy: 0.368 local terms energy: -142.119856 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -40.174 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -531.476439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253704 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -152.035 Base-Backbone interact. energy: 2.119 local terms energy: -123.413818 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -635.322643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.322643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.637369 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -182.919 Base-Backbone interact. energy: -0.009 local terms energy: -164.936608 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -636.396496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.396496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.660859 (E_RNA) where: Base-Base interactions energy: -477.530 where: short stacking energy: -182.752 Base-Backbone interact. energy: -0.001 local terms energy: -159.129879 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.974 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: 175 Temperature: 1.000000 Total energy: -634.178908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.178908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.770390 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.123 local terms energy: -165.783989 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.630 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -624.138954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.138954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.143632 (E_RNA) where: Base-Base interactions energy: -470.522 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.156 local terms energy: -153.465420 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -619.111846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.111846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.415342 (E_RNA) where: Base-Base interactions energy: -454.014 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.570 local terms energy: -164.830858 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -602.866112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977331 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.042 local terms energy: -152.670232 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -571.121683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418480 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.150 local terms energy: -143.387352 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -552.049765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.049765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594212 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -152.654 Base-Backbone interact. energy: 4.137 local terms energy: -149.918676 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -40.182 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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -515.827590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.827590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672367 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.117 local terms energy: -121.972392 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -535.080879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.762768 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.863 local terms energy: -118.202298 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -631.853266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.853266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.043106 (E_RNA) where: Base-Base interactions energy: -476.720 where: short stacking energy: -181.604 Base-Backbone interact. energy: -0.240 local terms energy: -155.082958 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.525 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -635.529059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.529059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.829202 (E_RNA) where: Base-Base interactions energy: -481.570 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.001 local terms energy: -154.258475 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -645.780079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.780079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.953769 (E_RNA) where: Base-Base interactions energy: -475.896 where: short stacking energy: -179.489 Base-Backbone interact. energy: -0.218 local terms energy: -169.839811 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -621.615284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.615284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.910120 (E_RNA) where: Base-Base interactions energy: -464.607 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.002 local terms energy: -157.301615 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -621.146536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.146536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.304447 (E_RNA) where: Base-Base interactions energy: -460.423 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.880424 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -602.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952249 (E_RNA) where: Base-Base interactions energy: -452.972 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.071 local terms energy: -149.910057 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -568.038697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804158 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -166.728 Base-Backbone interact. energy: 1.249 local terms energy: -140.214528 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -552.450045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924274 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -159.758 Base-Backbone interact. energy: 1.133 local terms energy: -130.160552 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -37.539 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -544.237494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.462115 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -155.111 Base-Backbone interact. energy: 0.995 local terms energy: -135.803254 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -516.559564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.559564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487772 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.257 local terms energy: -132.417825 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -641.496647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.496647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.569618 (E_RNA) where: Base-Base interactions energy: -480.262 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.239 local terms energy: -161.068481 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.415 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: 177 Temperature: 0.950000 Total energy: -635.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.252342 (E_RNA) where: Base-Base interactions energy: -468.212 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.041 local terms energy: -166.999736 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.061 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -637.809822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.809822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.995919 (E_RNA) where: Base-Base interactions energy: -471.999 where: short stacking energy: -180.207 Base-Backbone interact. energy: -0.200 local terms energy: -165.797554 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.990 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -623.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.803350 (E_RNA) where: Base-Base interactions energy: -463.100 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.041 local terms energy: -160.662326 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -613.958981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.958981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.313944 (E_RNA) where: Base-Base interactions energy: -465.307 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.001 local terms energy: -149.006007 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.811 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -602.446483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.446483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012581 (E_RNA) where: Base-Base interactions energy: -458.128 where: short stacking energy: -182.610 Base-Backbone interact. energy: -0.001 local terms energy: -144.883277 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -562.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189154 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -157.914 Base-Backbone interact. energy: 0.397 local terms energy: -128.271384 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -537.273868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704129 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -153.749 Base-Backbone interact. energy: 1.357 local terms energy: -127.065482 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -534.060883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699613 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -149.412 Base-Backbone interact. energy: 0.807 local terms energy: -120.520341 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 3.639 (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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -510.396030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.396030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067617 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -138.707 Base-Backbone interact. energy: 3.033 local terms energy: -132.313694 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -634.414407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.414407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.851046 (E_RNA) where: Base-Base interactions energy: -466.158 where: short stacking energy: -176.157 Base-Backbone interact. energy: -0.000 local terms energy: -168.692540 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -629.077875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.077875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.181111 (E_RNA) where: Base-Base interactions energy: -468.098 where: short stacking energy: -180.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.082884 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.726 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: 178 Temperature: 1.000000 Total energy: -632.538157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.538157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.717394 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.575 local terms energy: -163.063055 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.841 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -619.941693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.941693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.323480 (E_RNA) where: Base-Base interactions energy: -466.016 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.211 local terms energy: -154.102837 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -617.702252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.702252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.768008 (E_RNA) where: Base-Base interactions energy: -460.710 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.157 local terms energy: -156.901733 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -612.751445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.751445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.147073 (E_RNA) where: Base-Base interactions energy: -451.519 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.000 local terms energy: -161.628313 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.808 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -558.215123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305064 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -159.776 Base-Backbone interact. energy: -1.360 local terms energy: -133.549243 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -552.144650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.144650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649445 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.987 local terms energy: -132.709751 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -543.502466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448693 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -156.030 Base-Backbone interact. energy: -1.128 local terms energy: -131.006176 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -37.236 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: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -536.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542297 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -149.804 Base-Backbone interact. energy: 2.375 local terms energy: -139.076719 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 2.092 (S_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: -644.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.567005 (E_RNA) where: Base-Base interactions energy: -471.644 where: short stacking energy: -179.902 Base-Backbone interact. energy: -0.394 local terms energy: -172.680740 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -633.980110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.980110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.295644 (E_RNA) where: Base-Base interactions energy: -462.332 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.041 local terms energy: -171.922276 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -629.253932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.365026 (E_RNA) where: Base-Base interactions energy: -467.514 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.163 local terms energy: -161.687380 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.507 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -627.234156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.234156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.469502 (E_RNA) where: Base-Base interactions energy: -469.237 where: short stacking energy: -180.158 Base-Backbone interact. energy: -1.103 local terms energy: -157.129569 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -616.114807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402421 (E_RNA) where: Base-Base interactions energy: -453.930 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.157 local terms energy: -162.316286 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -604.866217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025162 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.003 local terms energy: -148.272254 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.549 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -553.125616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436054 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -157.081 Base-Backbone interact. energy: -1.141 local terms energy: -140.550229 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -545.111825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584475 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -158.152 Base-Backbone interact. energy: 3.759 local terms energy: -124.786726 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -39.532 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -536.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063706 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.550 local terms energy: -141.716053 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -519.054011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631327 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -147.194 Base-Backbone interact. energy: 0.006 local terms energy: -118.883194 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -645.173960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.173960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.225204 (E_RNA) where: Base-Base interactions energy: -474.582 where: short stacking energy: -182.052 Base-Backbone interact. energy: -0.000 local terms energy: -170.642452 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -639.176048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.176048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.436020 (E_RNA) where: Base-Base interactions energy: -471.301 where: short stacking energy: -179.381 Base-Backbone interact. energy: -0.608 local terms energy: -167.527116 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.038 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -626.595507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.595507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.009082 (E_RNA) where: Base-Base interactions energy: -473.954 where: short stacking energy: -183.746 Base-Backbone interact. energy: -0.005 local terms energy: -153.050608 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -47.919 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -623.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.025284 (E_RNA) where: Base-Base interactions energy: -459.595 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.002 local terms energy: -164.428161 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -619.241316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.241316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.271563 (E_RNA) where: Base-Base interactions energy: -467.521 where: short stacking energy: -178.668 Base-Backbone interact. energy: -0.020 local terms energy: -151.730747 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -607.190928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.190928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.558604 (E_RNA) where: Base-Base interactions energy: -458.874 where: short stacking energy: -179.572 Base-Backbone interact. energy: -0.000 local terms energy: -148.852351 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -551.354025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.595768 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -157.280 Base-Backbone interact. energy: 3.122 local terms energy: -138.830593 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 3.242 (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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -554.655119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468428 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -163.272 Base-Backbone interact. energy: 1.126 local terms energy: -127.556643 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -541.289562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.289562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872665 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.895 local terms energy: -132.816301 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.431 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -523.137250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.137250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.133532 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -146.602 Base-Backbone interact. energy: 6.058 local terms energy: -129.896973 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.282 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -644.030024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.030024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.400963 (E_RNA) where: Base-Base interactions energy: -474.905 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.291 local terms energy: -169.204844 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -634.252729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.252729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.285930 (E_RNA) where: Base-Base interactions energy: -469.886 where: short stacking energy: -180.463 Base-Backbone interact. energy: -0.002 local terms energy: -164.398536 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -621.067037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.067037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.207057 (E_RNA) where: Base-Base interactions energy: -461.949 where: short stacking energy: -176.004 Base-Backbone interact. energy: -0.003 local terms energy: -159.255642 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -616.972481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.972481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.444218 (E_RNA) where: Base-Base interactions energy: -459.574 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.005 local terms energy: -157.865126 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -622.223015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.223015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.726680 (E_RNA) where: Base-Base interactions energy: -467.251 where: short stacking energy: -180.109 Base-Backbone interact. energy: -0.005 local terms energy: -155.470657 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -604.949056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297658 (E_RNA) where: Base-Base interactions energy: -448.663 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -156.771222 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -557.983149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.983149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054705 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.484 local terms energy: -139.846831 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -549.441538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640102 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -160.849 Base-Backbone interact. energy: 1.698 local terms energy: -117.756718 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -41.000 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -539.208601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203767 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -147.443 Base-Backbone interact. energy: 0.356 local terms energy: -142.274955 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -42.190 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -530.127333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.784117 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.620 local terms energy: -129.511085 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -39.783 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -646.762173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.762173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.932212 (E_RNA) where: Base-Base interactions energy: -481.676 where: short stacking energy: -185.969 Base-Backbone interact. energy: -0.252 local terms energy: -165.003767 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -641.472094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.472094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.723647 (E_RNA) where: Base-Base interactions energy: -475.683 where: short stacking energy: -182.957 Base-Backbone interact. energy: -0.156 local terms energy: -165.884874 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -636.312370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.312370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.675095 (E_RNA) where: Base-Base interactions energy: -469.095 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.002 local terms energy: -167.577795 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -626.813106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.813106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299842 (E_RNA) where: Base-Base interactions energy: -474.784 where: short stacking energy: -182.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.515112 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.766 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -621.648925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.648925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.163189 (E_RNA) where: Base-Base interactions energy: -463.146 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.045 local terms energy: -158.971986 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.283 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -599.629361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815006 (E_RNA) where: Base-Base interactions energy: -448.066 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.003 local terms energy: -152.873176 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -550.727905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.727905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058253 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -160.876 Base-Backbone interact. energy: 2.077 local terms energy: -122.840129 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.026 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: 182 Temperature: 1.250000 Total energy: -565.154451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711076 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -163.850 Base-Backbone interact. energy: 0.024 local terms energy: -133.706941 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -547.318546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.005691 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -158.670 Base-Backbone interact. energy: 0.377 local terms energy: -127.412458 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -527.969042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991773 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.285 local terms energy: -114.714176 where: bonds (distance) C4'-P energy: -7.646 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -643.924156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.924156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.119995 (E_RNA) where: Base-Base interactions energy: -475.703 where: short stacking energy: -187.981 Base-Backbone interact. energy: -0.003 local terms energy: -169.551066 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -638.251422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.251422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.392252 (E_RNA) where: Base-Base interactions energy: -467.431 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.787 local terms energy: -170.174804 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -632.773039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.773039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.159845 (E_RNA) where: Base-Base interactions energy: -472.443 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.000 local terms energy: -160.716256 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -621.384173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.384173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.552180 (E_RNA) where: Base-Base interactions energy: -468.221 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.042 local terms energy: -153.288842 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -619.978101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.978101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071150 (E_RNA) where: Base-Base interactions energy: -455.553 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.000 local terms energy: -164.517797 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.794 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -571.508147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.150065 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -160.114 Base-Backbone interact. energy: 0.255 local terms energy: -140.075133 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -591.437042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739445 (E_RNA) where: Base-Base interactions energy: -465.094 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.001 local terms energy: -126.988220 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -580.266046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903012 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.626 local terms energy: -135.599296 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -526.142316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.142316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.456676 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -150.418 Base-Backbone interact. energy: 1.849 local terms energy: -133.874743 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -539.746525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.746525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681525 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.042 local terms energy: -117.701593 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -637.116648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.116648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.469160 (E_RNA) where: Base-Base interactions energy: -471.853 where: short stacking energy: -179.535 Base-Backbone interact. energy: -0.008 local terms energy: -165.607554 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -638.139486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.139486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.573551 (E_RNA) where: Base-Base interactions energy: -465.857 where: short stacking energy: -180.155 Base-Backbone interact. energy: -0.003 local terms energy: -172.713754 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -615.025523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.025523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.308864 (E_RNA) where: Base-Base interactions energy: -465.748 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.300 local terms energy: -149.625658 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -623.155306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.155306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.574524 (E_RNA) where: Base-Base interactions energy: -466.800 where: short stacking energy: -181.668 Base-Backbone interact. energy: -0.002 local terms energy: -156.772688 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.365 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -625.034660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.034660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.404124 (E_RNA) where: Base-Base interactions energy: -466.776 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.007 local terms energy: -158.621466 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -585.147417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506116 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -167.231 Base-Backbone interact. energy: -1.554 local terms energy: -146.554900 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -588.967562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084960 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.006 local terms energy: -155.582756 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -564.004729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986856 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.146 local terms energy: -141.925408 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -540.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155518 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -152.162 Base-Backbone interact. energy: 1.974 local terms energy: -138.117285 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -538.348653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983835 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.025 local terms energy: -122.159973 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -38.172 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -636.722997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.722997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.062542 (E_RNA) where: Base-Base interactions energy: -473.920 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.003 local terms energy: -163.139653 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.297 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -639.822018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.822018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.329152 (E_RNA) where: Base-Base interactions energy: -475.163 where: short stacking energy: -178.258 Base-Backbone interact. energy: -0.003 local terms energy: -165.173610 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -622.724331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.724331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.880145 (E_RNA) where: Base-Base interactions energy: -464.335 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.043 local terms energy: -158.502210 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -619.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.158815 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.001 local terms energy: -160.657950 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -610.080051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157121 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -174.939 Base-Backbone interact. energy: -0.048 local terms energy: -154.450906 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.862 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -599.414899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741559 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.195 local terms energy: -157.170135 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -553.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388212 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -159.857 Base-Backbone interact. energy: 0.030 local terms energy: -137.344335 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -541.500744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.500744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137089 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -150.972 Base-Backbone interact. energy: 0.161 local terms energy: -132.432461 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -539.923212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.923212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143555 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.278 local terms energy: -119.436475 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.220 (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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -515.626288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458236 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.129 local terms energy: -117.234819 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -642.352550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.352550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.623679 (E_RNA) where: Base-Base interactions energy: -475.149 where: short stacking energy: -182.700 Base-Backbone interact. energy: -0.001 local terms energy: -167.474270 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.540 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -635.953746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.953746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.058955 (E_RNA) where: Base-Base interactions energy: -474.369 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.000 local terms energy: -161.689991 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.450 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -620.737196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.737196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.108980 (E_RNA) where: Base-Base interactions energy: -451.439 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.003 local terms energy: -169.666722 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.176 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: 186 Temperature: 1.050000 Total energy: -623.699519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.699519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.892320 (E_RNA) where: Base-Base interactions energy: -461.666 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.277870 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.725 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -600.168664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351850 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.519 local terms energy: -143.597626 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.347 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -604.872642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662632 (E_RNA) where: Base-Base interactions energy: -458.702 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.240 local terms energy: -146.721298 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.324 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -565.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877386 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -164.083 Base-Backbone interact. energy: -1.431 local terms energy: -139.763898 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.461 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -530.444367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.444367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689088 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.959 local terms energy: -117.189740 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -528.700386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.700386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842324 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -152.389 Base-Backbone interact. energy: -1.887 local terms energy: -130.558040 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -534.479904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.479904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777881 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -144.892 Base-Backbone interact. energy: 2.462 local terms energy: -128.693002 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -639.339031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.339031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.508696 (E_RNA) where: Base-Base interactions energy: -467.668 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.003 local terms energy: -171.837309 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -635.571228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.571228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.006743 (E_RNA) where: Base-Base interactions energy: -469.658 where: short stacking energy: -182.970 Base-Backbone interact. energy: 1.313 local terms energy: -167.662094 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.376 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -627.056613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.056613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.229440 (E_RNA) where: Base-Base interactions energy: -472.427 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.048 local terms energy: -154.754058 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -621.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.507129 (E_RNA) where: Base-Base interactions energy: -466.915 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.001 local terms energy: -154.590727 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -605.634949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767553 (E_RNA) where: Base-Base interactions energy: -456.096 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.124 local terms energy: -149.547647 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -609.295881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.852296 (E_RNA) where: Base-Base interactions energy: -456.137 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.002 local terms energy: -153.713442 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -553.731420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117516 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -157.297 Base-Backbone interact. energy: 0.015 local terms energy: -129.761404 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -557.394067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657296 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.402 local terms energy: -138.282458 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -41.485 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -545.066926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703494 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -150.307 Base-Backbone interact. energy: 0.376 local terms energy: -139.039715 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -524.349819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.349819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345713 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.210 local terms energy: -135.527575 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -636.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.768310 (E_RNA) where: Base-Base interactions energy: -469.538 where: short stacking energy: -178.927 Base-Backbone interact. energy: -0.046 local terms energy: -167.184574 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.682 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -632.727242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.727242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.937167 (E_RNA) where: Base-Base interactions energy: -470.482 where: short stacking energy: -177.478 Base-Backbone interact. energy: -0.761 local terms energy: -161.694245 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.422 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: 188 Temperature: 1.000000 Total energy: -624.277313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.277313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.364044 (E_RNA) where: Base-Base interactions energy: -474.336 where: short stacking energy: -183.966 Base-Backbone interact. energy: -0.208 local terms energy: -149.855427 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -626.307674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.307674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.405136 (E_RNA) where: Base-Base interactions energy: -458.978 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.001 local terms energy: -167.425937 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -52.074 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -609.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.178652 (E_RNA) where: Base-Base interactions energy: -453.396 where: short stacking energy: -177.193 Base-Backbone interact. energy: -0.292 local terms energy: -155.490151 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.397 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -608.260183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655629 (E_RNA) where: Base-Base interactions energy: -461.805 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.001 local terms energy: -146.849339 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -555.250703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220655 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -153.059 Base-Backbone interact. energy: -1.361 local terms energy: -148.724771 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -552.432236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679401 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.218 local terms energy: -132.131914 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -544.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304842 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -153.181 Base-Backbone interact. energy: 0.959 local terms energy: -127.350491 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -532.124656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925465 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -148.562 Base-Backbone interact. energy: 0.052 local terms energy: -118.388584 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -651.798315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.798315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.903819 (E_RNA) where: Base-Base interactions energy: -487.432 where: short stacking energy: -188.468 Base-Backbone interact. energy: -0.361 local terms energy: -164.626931 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -634.690841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.690841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.864934 (E_RNA) where: Base-Base interactions energy: -472.038 where: short stacking energy: -178.185 Base-Backbone interact. energy: -0.001 local terms energy: -162.825779 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.574 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -625.612696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.612696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.751710 (E_RNA) where: Base-Base interactions energy: -468.040 where: short stacking energy: -179.783 Base-Backbone interact. energy: -0.000 local terms energy: -159.642307 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -617.916205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.916205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.113143 (E_RNA) where: Base-Base interactions energy: -463.203 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.001 local terms energy: -154.909754 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -48.681 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -606.822839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977019 (E_RNA) where: Base-Base interactions energy: -453.431 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.005 local terms energy: -153.540925 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -605.816977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160689 (E_RNA) where: Base-Base interactions energy: -457.302 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.004 local terms energy: -148.855607 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.681 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: 189 Temperature: 1.200000 Total energy: -554.883021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202331 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.643 local terms energy: -132.218871 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -38.102 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -546.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099854 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -160.367 Base-Backbone interact. energy: -1.165 local terms energy: -129.230452 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -525.981520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.981520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.488172 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.363 local terms energy: -135.003652 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.145 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -528.712248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.301196 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -151.711 Base-Backbone interact. energy: -1.032 local terms energy: -116.835814 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -635.004579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.004579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.109210 (E_RNA) where: Base-Base interactions energy: -475.876 where: short stacking energy: -181.637 Base-Backbone interact. energy: -0.002 local terms energy: -160.233447 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -636.063821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.233738 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -179.538 Base-Backbone interact. energy: -0.360 local terms energy: -168.268973 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.378 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: 190 Temperature: 1.000000 Total energy: -641.273528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.273528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.470091 (E_RNA) where: Base-Base interactions energy: -470.054 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.125 local terms energy: -172.337113 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -619.015646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.015646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.153489 (E_RNA) where: Base-Base interactions energy: -454.880 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.393 local terms energy: -163.881271 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -613.472572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970957 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.041 local terms energy: -158.324059 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -609.895238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914197 (E_RNA) where: Base-Base interactions energy: -458.178 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.005 local terms energy: -151.730388 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.999 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -561.199943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.199943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021373 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -166.821 Base-Backbone interact. energy: 0.537 local terms energy: -138.192401 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -549.177789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655945 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -156.078 Base-Backbone interact. energy: 1.578 local terms energy: -127.642117 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -543.803906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838873 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.507 local terms energy: -130.734430 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -539.168178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.472266 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -147.080 Base-Backbone interact. energy: 0.787 local terms energy: -129.232788 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -41.879 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -639.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.896272 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.002 local terms energy: -166.009294 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -634.216548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.216548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.448199 (E_RNA) where: Base-Base interactions energy: -470.289 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.001 local terms energy: -164.158119 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -627.641679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.641679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.833956 (E_RNA) where: Base-Base interactions energy: -463.386 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.125 local terms energy: -164.323730 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.177 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -619.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.536294 (E_RNA) where: Base-Base interactions energy: -458.103 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.002 local terms energy: -161.431039 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -612.730637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.730637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.132652 (E_RNA) where: Base-Base interactions energy: -463.885 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.246581 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -606.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970902 (E_RNA) where: Base-Base interactions energy: -457.570 where: short stacking energy: -179.076 Base-Backbone interact. energy: -0.135 local terms energy: -149.265874 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.000 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -571.210082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873808 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -162.108 Base-Backbone interact. energy: -1.217 local terms energy: -141.560027 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -556.922458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792812 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -153.856 Base-Backbone interact. energy: 0.902 local terms energy: -134.952969 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -552.028757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102172 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -154.520 Base-Backbone interact. energy: 0.884 local terms energy: -136.382146 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -42.240 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -535.800673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099392 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -147.262 Base-Backbone interact. energy: 0.518 local terms energy: -133.648634 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -646.290473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.290473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.351761 (E_RNA) where: Base-Base interactions energy: -473.047 where: short stacking energy: -179.779 Base-Backbone interact. energy: -0.001 local terms energy: -173.303948 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -633.801369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.801369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.013587 (E_RNA) where: Base-Base interactions energy: -461.925 where: short stacking energy: -181.001 Base-Backbone interact. energy: -0.000 local terms energy: -172.667672 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -633.871153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.871153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.116951 (E_RNA) where: Base-Base interactions energy: -470.069 where: short stacking energy: -179.762 Base-Backbone interact. energy: -0.238 local terms energy: -163.809386 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.605 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -622.966429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.966429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.139512 (E_RNA) where: Base-Base interactions energy: -459.576 where: short stacking energy: -180.528 Base-Backbone interact. energy: -0.042 local terms energy: -163.522157 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -616.014447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.014447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.496701 (E_RNA) where: Base-Base interactions energy: -469.430 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.290 local terms energy: -146.776074 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -615.101040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.101040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.340492 (E_RNA) where: Base-Base interactions energy: -464.692 where: short stacking energy: -179.055 Base-Backbone interact. energy: -0.001 local terms energy: -150.647213 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -570.996234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768999 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -160.884 Base-Backbone interact. energy: -1.354 local terms energy: -146.074486 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -536.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258059 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -148.571 Base-Backbone interact. energy: 2.734 local terms energy: -138.076459 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.465 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -540.619776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.619776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.112700 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.833 local terms energy: -135.582700 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -537.902728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.902728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464392 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -152.085 Base-Backbone interact. energy: 1.101 local terms energy: -126.475300 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.464 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -642.789115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.789115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.949553 (E_RNA) where: Base-Base interactions energy: -475.821 where: short stacking energy: -180.102 Base-Backbone interact. energy: -0.002 local terms energy: -167.126095 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.497 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -635.663307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.663307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.830570 (E_RNA) where: Base-Base interactions energy: -469.708 where: short stacking energy: -183.632 Base-Backbone interact. energy: -0.001 local terms energy: -166.121910 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.601 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -630.359845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.359845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.658111 (E_RNA) where: Base-Base interactions energy: -473.811 where: short stacking energy: -181.591 Base-Backbone interact. energy: -0.042 local terms energy: -156.805167 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -49.465 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -635.433582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.433582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635610 (E_RNA) where: Base-Base interactions energy: -468.382 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.002 local terms energy: -167.252083 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -625.222363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.222363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363692 (E_RNA) where: Base-Base interactions energy: -464.294 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.069498 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -616.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297140 (E_RNA) where: Base-Base interactions energy: -460.082 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.001 local terms energy: -156.214346 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.716 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -571.847724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208434 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.735 local terms energy: -141.646982 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -41.224 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -553.162784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256178 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -154.142 Base-Backbone interact. energy: 3.875 local terms energy: -135.154003 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -533.228368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740421 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -145.404 Base-Backbone interact. energy: 1.501 local terms energy: -132.634292 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -545.431560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.431560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.183861 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -152.789 Base-Backbone interact. energy: 0.325 local terms energy: -143.537546 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -645.706965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.706965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.748535 (E_RNA) where: Base-Base interactions energy: -477.301 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.001 local terms energy: -168.446489 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -640.212842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.212842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.384719 (E_RNA) where: Base-Base interactions energy: -477.458 where: short stacking energy: -183.351 Base-Backbone interact. energy: -0.212 local terms energy: -162.714852 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -630.481531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.481531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.048945 (E_RNA) where: Base-Base interactions energy: -471.672 where: short stacking energy: -183.159 Base-Backbone interact. energy: -0.002 local terms energy: -159.375798 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.448 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -634.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.892646 (E_RNA) where: Base-Base interactions energy: -472.092 where: short stacking energy: -179.075 Base-Backbone interact. energy: -0.401 local terms energy: -162.952447 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -609.839967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.266652 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.077 local terms energy: -154.179127 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -609.245426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639126 (E_RNA) where: Base-Base interactions energy: -460.326 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.002 local terms energy: -149.311644 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.320 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -548.586133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494149 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -158.096 Base-Backbone interact. energy: 0.258 local terms energy: -129.082185 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -561.904353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229698 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -166.362 Base-Backbone interact. energy: 0.582 local terms energy: -133.306862 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -549.822021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.822021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.240365 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -166.447 Base-Backbone interact. energy: 5.392 local terms energy: -126.448841 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -511.639885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.523719 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.369 local terms energy: -122.292295 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 3.884 (S_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: 195 Temperature: 0.900000 Total energy: -648.581196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.581196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.714163 (E_RNA) where: Base-Base interactions energy: -481.911 where: short stacking energy: -185.667 Base-Backbone interact. energy: -0.000 local terms energy: -166.802759 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -636.552281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.552281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.784776 (E_RNA) where: Base-Base interactions energy: -472.479 where: short stacking energy: -177.579 Base-Backbone interact. energy: -0.000 local terms energy: -164.305380 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -631.592289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.592289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.665768 (E_RNA) where: Base-Base interactions energy: -469.870 where: short stacking energy: -178.356 Base-Backbone interact. energy: -0.041 local terms energy: -161.754185 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -639.084688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.084688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.116274 (E_RNA) where: Base-Base interactions energy: -471.630 where: short stacking energy: -178.410 Base-Backbone interact. energy: -0.001 local terms energy: -167.485244 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -614.703813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.703813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.041582 (E_RNA) where: Base-Base interactions energy: -459.936 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.083 local terms energy: -155.022021 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -616.685166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.685166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.000094 (E_RNA) where: Base-Base interactions energy: -463.159 where: short stacking energy: -177.716 Base-Backbone interact. energy: -0.002 local terms energy: -153.838746 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.331 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -554.465249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038387 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.768 local terms energy: -151.303484 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 1.573 (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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -552.427287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992032 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.924 local terms energy: -145.894242 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -556.745599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827521 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -160.238 Base-Backbone interact. energy: 0.675 local terms energy: -136.721875 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -520.716521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.716521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481531 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -147.450 Base-Backbone interact. energy: 1.370 local terms energy: -127.510377 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -36.049 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -642.007502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.007502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.462059 (E_RNA) where: Base-Base interactions energy: -476.210 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.238 local terms energy: -166.013774 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.319 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -638.286014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.286014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.713932 (E_RNA) where: Base-Base interactions energy: -473.859 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.001 local terms energy: -164.854433 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.909 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -632.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.006822 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -178.243 Base-Backbone interact. energy: -0.238 local terms energy: -166.178111 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.332 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: 196 Temperature: 1.050000 Total energy: -623.913021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.913021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.454339 (E_RNA) where: Base-Base interactions energy: -466.631 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.001 local terms energy: -157.822821 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -50.354 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -624.878850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.878850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.055144 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.005 local terms energy: -160.634491 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -611.277194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.762593 (E_RNA) where: Base-Base interactions energy: -458.030 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.006 local terms energy: -153.727006 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -571.225371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454618 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.093 local terms energy: -149.697687 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -537.951547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.951547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.651713 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.851 local terms energy: -130.181078 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -536.647995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325601 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -155.508 Base-Backbone interact. energy: 1.419 local terms energy: -137.535034 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.135 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -502.529208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.153591 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.477 local terms energy: -111.409577 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 1.624 (S_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: 197 Temperature: 0.900000 Total energy: -646.056993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.056993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.382302 (E_RNA) where: Base-Base interactions energy: -475.145 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.238 local terms energy: -170.999485 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -48.603 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -636.271605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.271605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.355582 (E_RNA) where: Base-Base interactions energy: -477.236 where: short stacking energy: -184.835 Base-Backbone interact. energy: -0.003 local terms energy: -159.116710 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -624.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.871376 (E_RNA) where: Base-Base interactions energy: -465.900 where: short stacking energy: -176.985 Base-Backbone interact. energy: -0.005 local terms energy: -158.966602 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -619.589174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.589174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.770150 (E_RNA) where: Base-Base interactions energy: -454.507 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.123 local terms energy: -165.140219 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -614.623625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.623625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187471 (E_RNA) where: Base-Base interactions energy: -460.691 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.002 local terms energy: -154.493724 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -611.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742489 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.000 local terms energy: -164.604428 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -563.882071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024225 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -164.534 Base-Backbone interact. energy: 1.315 local terms energy: -130.829192 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -541.613187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370449 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -154.642 Base-Backbone interact. energy: 0.145 local terms energy: -129.423913 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -530.754235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659632 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -142.338 Base-Backbone interact. energy: 3.234 local terms energy: -137.073899 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 3.905 (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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -502.769575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.769575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.217852 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.652 local terms energy: -121.136585 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -645.913028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.913028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.125202 (E_RNA) where: Base-Base interactions energy: -482.447 where: short stacking energy: -185.974 Base-Backbone interact. energy: -0.000 local terms energy: -163.677785 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -634.360036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.360036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.614042 (E_RNA) where: Base-Base interactions energy: -468.043 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.402 local terms energy: -166.169573 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -623.396970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.396970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.569539 (E_RNA) where: Base-Base interactions energy: -457.430 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.004 local terms energy: -166.135946 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -617.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.841694 (E_RNA) where: Base-Base interactions energy: -460.502 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.152 local terms energy: -157.187344 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -625.359384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.359384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.615051 (E_RNA) where: Base-Base interactions energy: -458.446 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.163 local terms energy: -167.005937 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.588 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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -609.288735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736584 (E_RNA) where: Base-Base interactions energy: -461.743 where: short stacking energy: -177.973 Base-Backbone interact. energy: -0.123 local terms energy: -147.869931 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -547.138975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.106682 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -155.347 Base-Backbone interact. energy: 1.945 local terms energy: -138.811429 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -39.993 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -578.211726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456152 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -165.800 Base-Backbone interact. energy: -1.165 local terms energy: -136.454322 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -530.583309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899022 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -145.024 Base-Backbone interact. energy: 2.503 local terms energy: -132.401505 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -521.820858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.820858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.897950 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.382 local terms energy: -134.038995 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -640.403156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.403156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.731954 (E_RNA) where: Base-Base interactions energy: -473.585 where: short stacking energy: -186.055 Base-Backbone interact. energy: -0.042 local terms energy: -167.104972 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -631.301641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.301641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.356000 (E_RNA) where: Base-Base interactions energy: -472.840 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.280 local terms energy: -158.235944 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -624.576134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.576134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.912812 (E_RNA) where: Base-Base interactions energy: -463.061 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.001 local terms energy: -161.850480 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -627.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.686272 (E_RNA) where: Base-Base interactions energy: -475.313 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.157 local terms energy: -152.216775 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -625.417755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.740355 (E_RNA) where: Base-Base interactions energy: -460.764 where: short stacking energy: -177.152 Base-Backbone interact. energy: -0.002 local terms energy: -164.974752 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -605.406868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661740 (E_RNA) where: Base-Base interactions energy: -454.002 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.003 local terms energy: -151.657116 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -561.811615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269808 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.912 local terms energy: -138.380559 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -554.182221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684815 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -168.166 Base-Backbone interact. energy: 0.867 local terms energy: -127.985363 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -528.122681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.122681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489181 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.293 local terms energy: -127.900589 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.228 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -518.459371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.353506 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.801 local terms energy: -119.984406 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -35.465 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: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -639.581101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.581101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.840628 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -183.899 Base-Backbone interact. energy: -0.008 local terms energy: -164.450003 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.354 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -638.289825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.289825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.382805 (E_RNA) where: Base-Base interactions energy: -477.870 where: short stacking energy: -185.163 Base-Backbone interact. energy: -0.001 local terms energy: -160.511683 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -626.828490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.828490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.922783 (E_RNA) where: Base-Base interactions energy: -465.224 where: short stacking energy: -177.226 Base-Backbone interact. energy: -0.002 local terms energy: -161.696719 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -620.021052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.021052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.151710 (E_RNA) where: Base-Base interactions energy: -461.633 where: short stacking energy: -177.305 Base-Backbone interact. energy: -0.415 local terms energy: -158.103229 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.995 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -613.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.739365 (E_RNA) where: Base-Base interactions energy: -462.717 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.041 local terms energy: -150.981088 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -603.442776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676799 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.022 local terms energy: -158.813626 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -581.670522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994739 (E_RNA) where: Base-Base interactions energy: -452.339 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.714 local terms energy: -128.941590 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -545.056546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657468 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.201 local terms energy: -124.918279 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -552.267947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145787 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.590 local terms energy: -133.955781 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -515.480643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.480643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684785 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -152.526 Base-Backbone interact. energy: 0.434 local terms energy: -116.103764 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -642.598149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.598149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.036831 (E_RNA) where: Base-Base interactions energy: -478.112 where: short stacking energy: -182.416 Base-Backbone interact. energy: -0.211 local terms energy: -164.714109 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.519 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -636.366117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.366117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.496359 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -184.125 Base-Backbone interact. energy: -0.000 local terms energy: -158.226068 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.847 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -626.174813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.174813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.687101 (E_RNA) where: Base-Base interactions energy: -464.553 where: short stacking energy: -181.076 Base-Backbone interact. energy: -0.588 local terms energy: -161.545896 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -49.576 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -616.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348367 (E_RNA) where: Base-Base interactions energy: -457.877 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.642 local terms energy: -157.829323 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.072 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: 201 Temperature: 1.100000 Total energy: -616.271611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.461595 (E_RNA) where: Base-Base interactions energy: -462.512 where: short stacking energy: -177.706 Base-Backbone interact. energy: -0.252 local terms energy: -153.696987 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -595.956806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.197675 (E_RNA) where: Base-Base interactions energy: -444.292 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.801 local terms energy: -151.105379 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -564.063096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874686 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.820 local terms energy: -144.833167 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -540.173865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273865 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -152.392 Base-Backbone interact. energy: 0.625 local terms energy: -139.244285 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -39.606 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -527.648062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119070 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -154.506 Base-Backbone interact. energy: 1.331 local terms energy: -116.769992 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -526.432005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.432005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079139 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.006 local terms energy: -118.018631 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -642.276127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.276127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305572 (E_RNA) where: Base-Base interactions energy: -473.706 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.001 local terms energy: -168.598634 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -637.290545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.290545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.725099 (E_RNA) where: Base-Base interactions energy: -475.649 where: short stacking energy: -186.549 Base-Backbone interact. energy: -0.044 local terms energy: -162.031942 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.366 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: 202 Temperature: 1.000000 Total energy: -632.732673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.732673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853434 (E_RNA) where: Base-Base interactions energy: -469.182 where: short stacking energy: -179.926 Base-Backbone interact. energy: -0.163 local terms energy: -163.508194 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -618.405619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.405619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.538485 (E_RNA) where: Base-Base interactions energy: -470.312 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.004 local terms energy: -148.221846 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.023 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -607.734722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687102 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.334 local terms energy: -163.037184 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -603.164153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556835 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.289 local terms energy: -156.807917 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.280418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351799 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.702 local terms energy: -148.016092 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -551.798811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263509 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.126 local terms energy: -131.264728 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -542.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484711 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -155.704 Base-Backbone interact. energy: 5.452 local terms energy: -133.978657 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.810 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -529.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738609 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.556 local terms energy: -132.237673 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -654.969755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.969755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.242182 (E_RNA) where: Base-Base interactions energy: -481.546 where: short stacking energy: -183.457 Base-Backbone interact. energy: -0.231 local terms energy: -173.465885 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -50.814 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -637.163256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.163256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.328007 (E_RNA) where: Base-Base interactions energy: -471.953 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.000 local terms energy: -165.374887 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -51.352 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -626.085486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.085486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.157835 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -180.069 Base-Backbone interact. energy: -0.001 local terms energy: -153.358943 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -622.179777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.179777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302307 (E_RNA) where: Base-Base interactions energy: -466.420 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.001 local terms energy: -155.881072 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.555 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -604.753300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055746 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.579 local terms energy: -157.064473 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -610.842861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.842861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088669 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.002 local terms energy: -157.382321 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -559.973833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248865 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -162.352 Base-Backbone interact. energy: 0.222 local terms energy: -131.896063 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.473 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: 203 Temperature: 1.250000 Total energy: -553.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037749 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -155.028 Base-Backbone interact. energy: 1.943 local terms energy: -138.927470 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -528.715379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.715379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.622176 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.959 local terms energy: -131.999808 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -527.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966875 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -145.590 Base-Backbone interact. energy: 1.851 local terms energy: -133.555659 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -644.940765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.940765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.097122 (E_RNA) where: Base-Base interactions energy: -477.760 where: short stacking energy: -182.610 Base-Backbone interact. energy: -0.080 local terms energy: -167.257560 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.647 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -642.854941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.854941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.022488 (E_RNA) where: Base-Base interactions energy: -472.832 where: short stacking energy: -181.694 Base-Backbone interact. energy: -0.000 local terms energy: -170.363675 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -618.367322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.367322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.713885 (E_RNA) where: Base-Base interactions energy: -461.715 where: short stacking energy: -180.098 Base-Backbone interact. energy: -0.002 local terms energy: -156.997304 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.016 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -614.324473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.324473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.483618 (E_RNA) where: Base-Base interactions energy: -462.852 where: short stacking energy: -176.497 Base-Backbone interact. energy: -0.004 local terms energy: -151.627742 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.682 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -616.006155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.123738 (E_RNA) where: Base-Base interactions energy: -458.697 where: short stacking energy: -179.334 Base-Backbone interact. energy: -0.960 local terms energy: -156.466957 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -601.858735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189574 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.042 local terms energy: -139.309849 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -547.624395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.385419 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.191 local terms energy: -121.800400 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -563.197196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337808 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -159.734 Base-Backbone interact. energy: 0.188 local terms energy: -133.842439 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -539.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.894726 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -154.806 Base-Backbone interact. energy: 1.123 local terms energy: -139.972224 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -511.071255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319877 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -145.539 Base-Backbone interact. energy: 0.835 local terms energy: -124.495072 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -645.063109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.063109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.194570 (E_RNA) where: Base-Base interactions energy: -478.055 where: short stacking energy: -180.360 Base-Backbone interact. energy: -0.001 local terms energy: -167.139177 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -625.864299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.864299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.094018 (E_RNA) where: Base-Base interactions energy: -466.245 where: short stacking energy: -177.008 Base-Backbone interact. energy: -0.241 local terms energy: -159.607899 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -628.457839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.457839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.736704 (E_RNA) where: Base-Base interactions energy: -465.060 where: short stacking energy: -181.313 Base-Backbone interact. energy: -0.418 local terms energy: -163.258380 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.786 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -615.032592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.032592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.230594 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -177.785 Base-Backbone interact. energy: -0.002 local terms energy: -151.547109 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -619.422575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.422575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.722547 (E_RNA) where: Base-Base interactions energy: -463.001 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.000 local terms energy: -156.721238 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -605.427519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.889963 (E_RNA) where: Base-Base interactions energy: -453.851 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.002 local terms energy: -152.036538 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -560.285852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822111 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.591 local terms energy: -140.211576 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -39.859 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -562.151829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460679 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -158.761 Base-Backbone interact. energy: 0.477 local terms energy: -138.262769 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -41.901 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -536.455851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641942 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -145.450 Base-Backbone interact. energy: -1.150 local terms energy: -132.777073 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -517.836205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.836205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.061459 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -146.567 Base-Backbone interact. energy: 0.115 local terms energy: -128.167370 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -631.210608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.210608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.271403 (E_RNA) where: Base-Base interactions energy: -470.243 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.123 local terms energy: -160.905107 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -631.039383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.039383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.250473 (E_RNA) where: Base-Base interactions energy: -471.969 where: short stacking energy: -183.834 Base-Backbone interact. energy: -0.000 local terms energy: -159.281293 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -629.302790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.302790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.476797 (E_RNA) where: Base-Base interactions energy: -467.804 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.671533 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.168 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -627.699464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.699464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.033660 (E_RNA) where: Base-Base interactions energy: -468.857 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.737 local terms energy: -160.440673 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -613.918015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.088068 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.649 local terms energy: -156.591522 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -610.461308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.461308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575910 (E_RNA) where: Base-Base interactions energy: -462.885 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.289 local terms energy: -147.401864 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -564.847100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175602 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.824 local terms energy: -139.428091 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -543.975023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259699 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.763 local terms energy: -136.337180 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -532.220399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900882 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -146.040 Base-Backbone interact. energy: 0.605 local terms energy: -142.153155 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -517.437637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.437637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279607 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.297 local terms energy: -131.605087 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -646.861781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.239700 (E_RNA) where: Base-Base interactions energy: -470.646 where: short stacking energy: -180.048 Base-Backbone interact. energy: -0.001 local terms energy: -177.063520 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -639.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.090037 (E_RNA) where: Base-Base interactions energy: -476.554 where: short stacking energy: -187.149 Base-Backbone interact. energy: -0.501 local terms energy: -163.034927 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -630.199951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.199951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.286973 (E_RNA) where: Base-Base interactions energy: -471.174 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.112301 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -619.739746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.739746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.074157 (E_RNA) where: Base-Base interactions energy: -462.761 where: short stacking energy: -179.967 Base-Backbone interact. energy: -0.003 local terms energy: -157.309837 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -614.469038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.728730 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.001 local terms energy: -166.392839 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -606.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211538 (E_RNA) where: Base-Base interactions energy: -452.612 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -154.597785 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -46.915 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -567.411186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513455 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.277 local terms energy: -142.055670 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -41.376 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -547.518978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.518978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197136 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -158.233 Base-Backbone interact. energy: 0.335 local terms energy: -140.336909 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -538.506566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.506566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001475 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -147.542 Base-Backbone interact. energy: 0.772 local terms energy: -136.786483 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 3.495 (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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -538.422354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.422354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.252938 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -151.403 Base-Backbone interact. energy: 4.124 local terms energy: -133.830371 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -638.884574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.884574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.029778 (E_RNA) where: Base-Base interactions energy: -476.922 where: short stacking energy: -180.568 Base-Backbone interact. energy: -0.002 local terms energy: -162.424211 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -634.153656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.153656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.348378 (E_RNA) where: Base-Base interactions energy: -475.038 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.281 local terms energy: -159.029825 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.877 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -629.166499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.166499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.488826 (E_RNA) where: Base-Base interactions energy: -469.017 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.044 local terms energy: -160.428459 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -617.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.583353 (E_RNA) where: Base-Base interactions energy: -459.301 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.003 local terms energy: -158.279573 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -610.865484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.865484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.316936 (E_RNA) where: Base-Base interactions energy: -448.184 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.083 local terms energy: -163.050865 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -613.778897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059748 (E_RNA) where: Base-Base interactions energy: -462.361 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.011 local terms energy: -151.687499 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -52.235 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: 208 Temperature: 1.200000 Total energy: -560.387697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546979 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.365 local terms energy: -133.548206 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -569.064957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902636 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -165.304 Base-Backbone interact. energy: 0.414 local terms energy: -142.511717 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -42.445 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -540.529540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272247 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -144.516 Base-Backbone interact. energy: 3.566 local terms energy: -136.554438 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -541.684989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464858 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.204 local terms energy: -140.076677 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -637.688688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.688688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.941512 (E_RNA) where: Base-Base interactions energy: -471.992 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.240 local terms energy: -166.221042 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -631.099486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.099486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.462826 (E_RNA) where: Base-Base interactions energy: -463.302 where: short stacking energy: -179.623 Base-Backbone interact. energy: -0.043 local terms energy: -168.117100 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -624.276596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.276596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.441386 (E_RNA) where: Base-Base interactions energy: -473.249 where: short stacking energy: -179.101 Base-Backbone interact. energy: -0.001 local terms energy: -151.191241 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -615.328402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.328402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597912 (E_RNA) where: Base-Base interactions energy: -458.022 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.003 local terms energy: -157.571976 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -601.989052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372106 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.128 local terms energy: -151.522465 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -604.333551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538269 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.002 local terms energy: -154.905054 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -560.607619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020302 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.449 local terms energy: -136.258824 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -37.897 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -561.148963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411946 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -159.094 Base-Backbone interact. energy: -1.472 local terms energy: -139.944491 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -524.536297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.536297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971580 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -145.392 Base-Backbone interact. energy: -1.469 local terms energy: -137.468141 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -532.294643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222445 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -146.319 Base-Backbone interact. energy: 3.412 local terms energy: -135.449982 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -643.573874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.573874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.730295 (E_RNA) where: Base-Base interactions energy: -473.783 where: short stacking energy: -180.920 Base-Backbone interact. energy: -0.156 local terms energy: -169.790539 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -49.476 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -627.122964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.122964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.616313 (E_RNA) where: Base-Base interactions energy: -471.066 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.000 local terms energy: -156.550250 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -626.272946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.272946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.590073 (E_RNA) where: Base-Base interactions energy: -466.092 where: short stacking energy: -181.633 Base-Backbone interact. energy: -0.241 local terms energy: -160.257577 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.539 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -619.774152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.774152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.108853 (E_RNA) where: Base-Base interactions energy: -464.629 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.594 local terms energy: -154.885966 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -611.066610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.066610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437001 (E_RNA) where: Base-Base interactions energy: -461.084 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.001 local terms energy: -150.352794 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -49.622 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -595.701215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.885037 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.001 local terms energy: -147.565298 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -567.872239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556085 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -165.058 Base-Backbone interact. energy: 1.378 local terms energy: -138.723661 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -41.794 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -547.028963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785457 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.718 local terms energy: -118.977264 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -541.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898722 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -149.451 Base-Backbone interact. energy: -1.457 local terms energy: -141.328907 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -521.414674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107346 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -155.267 Base-Backbone interact. energy: 3.323 local terms energy: -123.891362 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -639.513836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.513836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.606688 (E_RNA) where: Base-Base interactions energy: -472.081 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.003 local terms energy: -168.027286 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -631.039247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.199244 (E_RNA) where: Base-Base interactions energy: -471.724 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.005 local terms energy: -159.469659 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.222 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: 211 Temperature: 1.000000 Total energy: -625.046969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.046969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.229239 (E_RNA) where: Base-Base interactions energy: -463.412 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.239 local terms energy: -162.491272 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.182 (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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -624.610678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.610678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.791412 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.000 local terms energy: -165.229568 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -611.482950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.482950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775058 (E_RNA) where: Base-Base interactions energy: -460.630 where: short stacking energy: -176.918 Base-Backbone interact. energy: -0.000 local terms energy: -151.144486 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.088 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -608.397657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509597 (E_RNA) where: Base-Base interactions energy: -453.297 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.242 local terms energy: -154.970906 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -566.255772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579584 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -159.704 Base-Backbone interact. energy: 3.274 local terms energy: -139.513220 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -537.706043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.428976 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -153.500 Base-Backbone interact. energy: 2.639 local terms energy: -129.295899 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -537.363843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681771 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.542 local terms energy: -138.331246 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -525.071044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.071044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.556950 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -142.340 Base-Backbone interact. energy: 0.553 local terms energy: -141.584819 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -35.999 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -635.559103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.559103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.171678 (E_RNA) where: Base-Base interactions energy: -471.593 where: short stacking energy: -180.919 Base-Backbone interact. energy: -0.000 local terms energy: -164.982488 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -636.280001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.280001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.488360 (E_RNA) where: Base-Base interactions energy: -477.612 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.216 local terms energy: -158.660693 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -619.583859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.583859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.908568 (E_RNA) where: Base-Base interactions energy: -462.561 where: short stacking energy: -177.200 Base-Backbone interact. energy: -1.024 local terms energy: -156.323704 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.745 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -625.463632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.463632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.643590 (E_RNA) where: Base-Base interactions energy: -465.981 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.001 local terms energy: -159.660868 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -617.414578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.414578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.701187 (E_RNA) where: Base-Base interactions energy: -460.307 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.002 local terms energy: -157.391611 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.847 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -621.706718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.706718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.376780 (E_RNA) where: Base-Base interactions energy: -459.367 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.008484 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.234 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -561.972287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.972287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565070 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.490 local terms energy: -137.856023 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -552.955670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802980 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -159.548 Base-Backbone interact. energy: 0.551 local terms energy: -131.382302 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -536.668654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767629 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -151.645 Base-Backbone interact. energy: 1.820 local terms energy: -126.093808 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -39.308 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -529.642746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671624 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -149.207 Base-Backbone interact. energy: -1.583 local terms energy: -128.424177 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -641.660282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.660282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.854632 (E_RNA) where: Base-Base interactions energy: -469.865 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.165 local terms energy: -171.824889 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -626.497025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.497025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.569791 (E_RNA) where: Base-Base interactions energy: -468.882 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.003 local terms energy: -157.867841 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -636.204366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.322453 (E_RNA) where: Base-Base interactions energy: -473.179 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.000 local terms energy: -163.142753 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -621.467923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.629356 (E_RNA) where: Base-Base interactions energy: -465.717 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.004 local terms energy: -155.908218 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -621.419159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.419159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.539455 (E_RNA) where: Base-Base interactions energy: -455.185 where: short stacking energy: -177.788 Base-Backbone interact. energy: -0.239 local terms energy: -166.114934 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -611.552417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.552417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.900970 (E_RNA) where: Base-Base interactions energy: -455.702 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.004 local terms energy: -156.194371 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -558.526098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810481 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -158.451 Base-Backbone interact. energy: 0.361 local terms energy: -134.880535 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -40.709 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -560.898017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137815 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -155.724 Base-Backbone interact. energy: -1.273 local terms energy: -140.145199 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -526.523385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.032520 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.854 local terms energy: -141.313809 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -544.504283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010389 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -156.510 Base-Backbone interact. energy: 0.078 local terms energy: -145.822836 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -635.518211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.518211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.753909 (E_RNA) where: Base-Base interactions energy: -473.991 where: short stacking energy: -179.610 Base-Backbone interact. energy: -0.005 local terms energy: -161.757403 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.938 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -631.135552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352979 (E_RNA) where: Base-Base interactions energy: -472.995 where: short stacking energy: -180.150 Base-Backbone interact. energy: -0.122 local terms energy: -158.235496 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -632.981200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.981200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.137176 (E_RNA) where: Base-Base interactions energy: -466.679 where: short stacking energy: -178.083 Base-Backbone interact. energy: -0.001 local terms energy: -166.457405 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -621.358595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.358595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.706455 (E_RNA) where: Base-Base interactions energy: -459.884 where: short stacking energy: -177.916 Base-Backbone interact. energy: -0.001 local terms energy: -164.400406 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -614.805316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.805316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.028227 (E_RNA) where: Base-Base interactions energy: -460.424 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.001 local terms energy: -154.603108 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -600.447657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772834 (E_RNA) where: Base-Base interactions energy: -452.352 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.373 local terms energy: -148.047786 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -555.504546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172090 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -158.330 Base-Backbone interact. energy: 2.617 local terms energy: -141.167235 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -563.419334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064761 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -166.782 Base-Backbone interact. energy: 2.282 local terms energy: -140.347009 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -533.616280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385292 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.231 local terms energy: -132.371247 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -521.283178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912024 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.394 local terms energy: -133.357090 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -646.668801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.668801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.835029 (E_RNA) where: Base-Base interactions energy: -479.006 where: short stacking energy: -186.194 Base-Backbone interact. energy: -0.041 local terms energy: -167.788031 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.998 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: 215 Temperature: 0.950000 Total energy: -630.262421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.262421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.502480 (E_RNA) where: Base-Base interactions energy: -465.267 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.290 local terms energy: -164.945554 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.863 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -618.891596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.891596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.140131 (E_RNA) where: Base-Base interactions energy: -463.092 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.411 local terms energy: -156.111972 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -627.413143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.413143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.752529 (E_RNA) where: Base-Base interactions energy: -461.217 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.002 local terms energy: -166.534239 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -603.952834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.952834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239340 (E_RNA) where: Base-Base interactions energy: -452.734 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.306 local terms energy: -151.199000 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.247 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -603.617126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026710 (E_RNA) where: Base-Base interactions energy: -456.879 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.042 local terms energy: -147.106105 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -544.799429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.799429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305515 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.764 local terms energy: -137.171360 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -547.757307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.757307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781437 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.416 local terms energy: -142.823126 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -543.344827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586162 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -155.268 Base-Backbone interact. energy: 1.023 local terms energy: -141.446255 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -514.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.428115 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -139.933 Base-Backbone interact. energy: 0.256 local terms energy: -131.632075 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 3.129 (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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -633.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.510993 (E_RNA) where: Base-Base interactions energy: -472.048 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.122 local terms energy: -161.341556 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.338 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: 216 Temperature: 0.950000 Total energy: -638.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.176781 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.010 local terms energy: -160.560904 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -623.965574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.965574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.316215 (E_RNA) where: Base-Base interactions energy: -467.967 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.274 local terms energy: -156.075445 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -620.036931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.036931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.102915 (E_RNA) where: Base-Base interactions energy: -466.615 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.001 local terms energy: -153.486995 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -614.917095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.917095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256534 (E_RNA) where: Base-Base interactions energy: -460.546 where: short stacking energy: -179.896 Base-Backbone interact. energy: -0.001 local terms energy: -154.709680 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.826 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: 216 Temperature: 1.150000 Total energy: -595.652959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969430 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.157 local terms energy: -146.837949 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053023 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -163.276 Base-Backbone interact. energy: 3.558 local terms energy: -135.737840 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -40.628 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -529.602272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.602272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246418 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.683 local terms energy: -113.119713 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -518.425536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.425536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161986 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.782 local terms energy: -121.762685 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -541.217475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392039 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -160.674 Base-Backbone interact. energy: 5.709 local terms energy: -123.276906 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -40.123 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -634.452788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.452788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.528040 (E_RNA) where: Base-Base interactions energy: -476.812 where: short stacking energy: -178.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.715082 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -635.430677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.430677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.581605 (E_RNA) where: Base-Base interactions energy: -469.611 where: short stacking energy: -180.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.969431 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -632.909959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.909959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.565202 (E_RNA) where: Base-Base interactions energy: -469.228 where: short stacking energy: -185.974 Base-Backbone interact. energy: -0.000 local terms energy: -165.066601 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -619.984243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.984243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.019366 (E_RNA) where: Base-Base interactions energy: -464.728 where: short stacking energy: -179.420 Base-Backbone interact. energy: -0.000 local terms energy: -155.291422 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -613.851860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.851860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.215143 (E_RNA) where: Base-Base interactions energy: -456.254 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.000 local terms energy: -157.960647 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -576.763805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094972 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -155.296 Base-Backbone interact. energy: -2.265 local terms energy: -155.153361 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -603.749535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034892 (E_RNA) where: Base-Base interactions energy: -450.234 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.001 local terms energy: -153.799041 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.677 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -543.980987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.980987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737838 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.680 local terms energy: -128.255258 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -523.454913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.454913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401885 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.335 local terms energy: -117.722132 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -531.584783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.584783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149541 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -147.573 Base-Backbone interact. energy: 0.070 local terms energy: -132.457524 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -635.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.838780 (E_RNA) where: Base-Base interactions energy: -469.572 where: short stacking energy: -178.390 Base-Backbone interact. energy: -0.320 local terms energy: -165.946321 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -629.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.012899 (E_RNA) where: Base-Base interactions energy: -474.558 where: short stacking energy: -180.799 Base-Backbone interact. energy: -0.573 local terms energy: -154.881802 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -623.153143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.153143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.299330 (E_RNA) where: Base-Base interactions energy: -462.082 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.123 local terms energy: -161.094510 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -613.333406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.333406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.441069 (E_RNA) where: Base-Base interactions energy: -464.051 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.134 local terms energy: -150.323511 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -622.481568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.481568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616329 (E_RNA) where: Base-Base interactions energy: -465.645 where: short stacking energy: -177.353 Base-Backbone interact. energy: -0.007 local terms energy: -156.976107 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -564.823425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260158 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.624 local terms energy: -147.711953 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 3.437 (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: 218 Temperature: 1.200000 Total energy: -599.244231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479965 (E_RNA) where: Base-Base interactions energy: -443.996 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.010 local terms energy: -155.474680 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -544.708855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921431 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -161.889 Base-Backbone interact. energy: 2.976 local terms energy: -134.136278 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -560.530560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866303 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -155.394 Base-Backbone interact. energy: 0.684 local terms energy: -142.431097 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -528.029723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473389 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.625 local terms energy: -134.653603 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 5.444 (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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -639.923242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.923242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.011074 (E_RNA) where: Base-Base interactions energy: -476.516 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.314 local terms energy: -163.181331 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.326 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -635.973529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.973529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.249887 (E_RNA) where: Base-Base interactions energy: -475.265 where: short stacking energy: -181.961 Base-Backbone interact. energy: -0.130 local terms energy: -160.854699 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -618.258748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348542 (E_RNA) where: Base-Base interactions energy: -466.069 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.001 local terms energy: -152.278850 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -51.238 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -631.366571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.366571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.482020 (E_RNA) where: Base-Base interactions energy: -467.020 where: short stacking energy: -177.850 Base-Backbone interact. energy: -0.042 local terms energy: -164.420454 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -50.382 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -604.259029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472166 (E_RNA) where: Base-Base interactions energy: -451.957 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.513961 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.414 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -607.837457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.988891 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.171 local terms energy: -156.686953 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -48.949 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -554.985057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507467 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.072 local terms energy: -123.210759 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.927 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -555.496575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762220 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -158.861 Base-Backbone interact. energy: 9.199 local terms energy: -140.907349 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.200 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -545.413161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694618 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -149.043 Base-Backbone interact. energy: -1.420 local terms energy: -135.704166 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -528.461178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.526912 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.727 local terms energy: -127.269562 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -643.386677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.386677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.506084 (E_RNA) where: Base-Base interactions energy: -482.219 where: short stacking energy: -186.509 Base-Backbone interact. energy: -0.211 local terms energy: -161.076515 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.927 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -636.982098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.982098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.411240 (E_RNA) where: Base-Base interactions energy: -463.155 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.129 local terms energy: -174.127648 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.511 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -621.175448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.175448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.396160 (E_RNA) where: Base-Base interactions energy: -462.060 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.045 local terms energy: -159.499006 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -622.983519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.983519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.200608 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.010 local terms energy: -164.270840 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.474 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: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -618.521238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.521238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671846 (E_RNA) where: Base-Base interactions energy: -462.118 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.552405 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -609.442975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634976 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -177.211 Base-Backbone interact. energy: -0.002 local terms energy: -149.977744 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.309 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -586.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105798 (E_RNA) where: Base-Base interactions energy: -448.586 where: short stacking energy: -168.472 Base-Backbone interact. energy: 1.442 local terms energy: -139.961666 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -43.135 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -551.706379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704674 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -152.233 Base-Backbone interact. energy: 0.276 local terms energy: -144.641870 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -541.911874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.911874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.426240 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -152.616 Base-Backbone interact. energy: -1.105 local terms energy: -130.807099 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -553.239115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972609 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -165.489 Base-Backbone interact. energy: 3.327 local terms energy: -132.323353 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -646.098380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.414877 (E_RNA) where: Base-Base interactions energy: -480.639 where: short stacking energy: -187.128 Base-Backbone interact. energy: -0.003 local terms energy: -165.772727 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -630.928584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.928584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.083754 (E_RNA) where: Base-Base interactions energy: -469.649 where: short stacking energy: -177.676 Base-Backbone interact. energy: -0.001 local terms energy: -161.433690 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.802 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: 221 Temperature: 1.000000 Total energy: -629.314678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.314678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.538899 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -179.818 Base-Backbone interact. energy: -0.575 local terms energy: -163.395256 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -613.957484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.957484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.045394 (E_RNA) where: Base-Base interactions energy: -465.733 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.016 local terms energy: -148.296423 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -48.382 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -624.903474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.903474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.117148 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -180.637 Base-Backbone interact. energy: -0.001 local terms energy: -153.754620 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -586.196787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485465 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -162.620 Base-Backbone interact. energy: -1.904 local terms energy: -145.992549 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -599.204263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377853 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -176.225 Base-Backbone interact. energy: -0.619 local terms energy: -150.843108 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -544.288507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.288507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637015 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -152.691 Base-Backbone interact. energy: 1.587 local terms energy: -137.583910 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -524.981412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121976 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -153.129 Base-Backbone interact. energy: 1.623 local terms energy: -121.818438 where: bonds (distance) C4'-P energy: -6.258 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -537.668608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256561 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.428 local terms energy: -129.778385 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -638.820363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.820363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.874043 (E_RNA) where: Base-Base interactions energy: -473.125 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.001 local terms energy: -165.747898 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -631.203459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.203459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.543093 (E_RNA) where: Base-Base interactions energy: -471.471 where: short stacking energy: -181.998 Base-Backbone interact. energy: -0.158 local terms energy: -161.169956 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -626.072953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.072953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.419631 (E_RNA) where: Base-Base interactions energy: -474.104 where: short stacking energy: -183.483 Base-Backbone interact. energy: -0.041 local terms energy: -152.273869 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.554 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -615.739574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.739574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.046916 (E_RNA) where: Base-Base interactions energy: -461.288 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.001 local terms energy: -154.757967 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.070 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -620.826122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.826122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.946418 (E_RNA) where: Base-Base interactions energy: -466.218 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.166 local terms energy: -154.755221 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -575.849810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.849810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200520 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.165 local terms energy: -137.150569 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -605.444089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538631 (E_RNA) where: Base-Base interactions energy: -451.955 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.003 local terms energy: -153.580341 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -534.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246841 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.156 local terms energy: -124.364265 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -554.518234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843845 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -146.935 Base-Backbone interact. energy: 0.375 local terms energy: -137.190913 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -535.204186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.204186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.752481 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.912 local terms energy: -123.383776 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -652.842124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.842124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.902565 (E_RNA) where: Base-Base interactions energy: -476.901 where: short stacking energy: -182.043 Base-Backbone interact. energy: -0.000 local terms energy: -176.001248 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -636.901416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.901416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.133658 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.000 local terms energy: -170.796010 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -620.985755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.985755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.239662 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -180.213 Base-Backbone interact. energy: -0.149 local terms energy: -158.845311 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -617.927877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.927877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139659 (E_RNA) where: Base-Base interactions energy: -461.296 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.842702 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.091 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -615.430287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.714491 (E_RNA) where: Base-Base interactions energy: -462.384 where: short stacking energy: -179.653 Base-Backbone interact. energy: -0.002 local terms energy: -153.327969 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.482572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.960812 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.568 local terms energy: -149.316615 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -596.379754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741135 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.004 local terms energy: -149.621270 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -570.280742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688620 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -162.203 Base-Backbone interact. energy: 3.371 local terms energy: -141.174260 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -541.879192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.879192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649524 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -152.364 Base-Backbone interact. energy: 0.198 local terms energy: -130.223827 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -42.435 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -514.732881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444766 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -141.921 Base-Backbone interact. energy: -1.334 local terms energy: -129.367762 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -647.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.930104 (E_RNA) where: Base-Base interactions energy: -482.622 where: short stacking energy: -182.718 Base-Backbone interact. energy: -0.001 local terms energy: -165.307241 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -634.481403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.481403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.539109 (E_RNA) where: Base-Base interactions energy: -464.784 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.044 local terms energy: -169.710813 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -626.953840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.953840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.286186 (E_RNA) where: Base-Base interactions energy: -469.540 where: short stacking energy: -179.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.745226 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -607.151907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.151907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433106 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.042 local terms energy: -152.619526 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -614.352508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.639249 (E_RNA) where: Base-Base interactions energy: -458.087 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.001 local terms energy: -156.550737 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -573.090453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.090453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724253 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.570 local terms energy: -150.599691 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.804990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166526 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -157.283 Base-Backbone interact. energy: 3.220 local terms energy: -140.672973 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -591.570781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338842 (E_RNA) where: Base-Base interactions energy: -448.996 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.001 local terms energy: -143.341307 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -522.741939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.741939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529651 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -142.657 Base-Backbone interact. energy: 1.169 local terms energy: -125.684730 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -512.623364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.623364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285590 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -148.134 Base-Backbone interact. energy: -1.007 local terms energy: -130.865509 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -639.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.706457 (E_RNA) where: Base-Base interactions energy: -469.655 where: short stacking energy: -180.854 Base-Backbone interact. energy: -0.001 local terms energy: -170.050105 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -634.583320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.583320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.653707 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.046 local terms energy: -167.717852 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -629.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.409540 (E_RNA) where: Base-Base interactions energy: -471.569 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.361 local terms energy: -157.479644 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -628.150522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.150522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.254027 (E_RNA) where: Base-Base interactions energy: -465.525 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.001 local terms energy: -162.728935 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.221 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: 225 Temperature: 1.100000 Total energy: -600.027546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.027546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447043 (E_RNA) where: Base-Base interactions energy: -455.807 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.002 local terms energy: -144.638011 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -565.885540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609884 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -156.836 Base-Backbone interact. energy: 1.000 local terms energy: -144.116899 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -564.960860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946535 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.368 local terms energy: -137.282494 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -597.535268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.535268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631447 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.297 local terms energy: -149.851651 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -527.490972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581308 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -155.334 Base-Backbone interact. energy: 0.649 local terms energy: -122.778839 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -535.799592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.799592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.885961 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.592 local terms energy: -125.451976 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -643.340946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.340946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.660853 (E_RNA) where: Base-Base interactions energy: -472.558 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.001 local terms energy: -171.101879 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -635.681573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.681573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.965217 (E_RNA) where: Base-Base interactions energy: -468.829 where: short stacking energy: -180.407 Base-Backbone interact. energy: -0.083 local terms energy: -167.053306 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -618.097767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.097767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418110 (E_RNA) where: Base-Base interactions energy: -462.212 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.000 local terms energy: -156.205325 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -619.503550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.503550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877456 (E_RNA) where: Base-Base interactions energy: -467.440 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.164 local terms energy: -152.736026 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -604.418986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731049 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.042 local terms energy: -157.621923 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -561.656868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970438 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.474 local terms energy: -127.284109 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -597.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221285 (E_RNA) where: Base-Base interactions energy: -458.635 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.230 local terms energy: -139.356397 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -48.612 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -538.568019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.975381 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -156.384 Base-Backbone interact. energy: 0.201 local terms energy: -124.350953 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -517.709842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.796524 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.579 local terms energy: -129.864646 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -544.439380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.878406 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -154.121 Base-Backbone interact. energy: 0.062 local terms energy: -128.051171 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -642.405661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.564472 (E_RNA) where: Base-Base interactions energy: -474.793 where: short stacking energy: -181.339 Base-Backbone interact. energy: -0.002 local terms energy: -168.769071 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -630.827178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.827178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.833044 (E_RNA) where: Base-Base interactions energy: -475.868 where: short stacking energy: -182.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.964046 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -624.924589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.924589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.336083 (E_RNA) where: Base-Base interactions energy: -470.287 where: short stacking energy: -184.543 Base-Backbone interact. energy: -0.001 local terms energy: -155.047704 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -48.007 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -616.370088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.370088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671960 (E_RNA) where: Base-Base interactions energy: -460.699 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.725 local terms energy: -155.248201 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.230 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -591.760989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907727 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.001 local terms energy: -146.071034 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -598.880185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248881 (E_RNA) where: Base-Base interactions energy: -452.893 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.281 local terms energy: -146.074161 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -547.613999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.191614 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -146.607 Base-Backbone interact. energy: 4.641 local terms energy: -147.362476 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -557.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671093 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -155.376 Base-Backbone interact. energy: 2.858 local terms energy: -145.563441 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -40.617 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -525.748640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.748640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405666 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -149.412 Base-Backbone interact. energy: 0.139 local terms energy: -118.165806 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -540.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.756921 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -151.640 Base-Backbone interact. energy: 0.090 local terms energy: -131.620791 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -643.695366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.695366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.794702 (E_RNA) where: Base-Base interactions energy: -471.560 where: short stacking energy: -176.934 Base-Backbone interact. energy: -0.001 local terms energy: -172.233409 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.817 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -630.217290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.217290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.414249 (E_RNA) where: Base-Base interactions energy: -469.013 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.401193 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -631.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.907029 (E_RNA) where: Base-Base interactions energy: -470.897 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.076 local terms energy: -160.934229 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -619.200661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.200661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.280000 (E_RNA) where: Base-Base interactions energy: -473.063 where: short stacking energy: -182.077 Base-Backbone interact. energy: -0.094 local terms energy: -146.122682 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.397 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -611.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514900 (E_RNA) where: Base-Base interactions energy: -456.886 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.043 local terms energy: -154.875099 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.243 (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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -600.909316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590753 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.000 local terms energy: -151.449888 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.408 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -546.635279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963681 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -159.894 Base-Backbone interact. energy: 1.074 local terms energy: -132.812027 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -558.545884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842216 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -159.496 Base-Backbone interact. energy: 3.091 local terms energy: -136.170570 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -549.158858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786917 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -155.996 Base-Backbone interact. energy: 0.538 local terms energy: -140.995196 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.628 (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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -508.745703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.745703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.206284 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.587 local terms energy: -116.885551 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -654.343387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.343387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.551062 (E_RNA) where: Base-Base interactions energy: -484.465 where: short stacking energy: -188.287 Base-Backbone interact. energy: -0.286 local terms energy: -169.800145 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.647 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -634.791581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.791581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.167876 (E_RNA) where: Base-Base interactions energy: -467.869 where: short stacking energy: -180.174 Base-Backbone interact. energy: -0.042 local terms energy: -167.310982 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -631.174419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.174419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.248367 (E_RNA) where: Base-Base interactions energy: -474.403 where: short stacking energy: -181.969 Base-Backbone interact. energy: -0.156 local terms energy: -156.689594 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.750 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -623.409224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.409224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.567066 (E_RNA) where: Base-Base interactions energy: -474.171 where: short stacking energy: -181.715 Base-Backbone interact. energy: -0.123 local terms energy: -149.272967 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -604.389489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.389489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725601 (E_RNA) where: Base-Base interactions energy: -454.276 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.009 local terms energy: -151.100593 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -601.842853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025385 (E_RNA) where: Base-Base interactions energy: -460.440 where: short stacking energy: -178.367 Base-Backbone interact. energy: -0.122 local terms energy: -141.463820 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -556.412439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849527 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -158.474 Base-Backbone interact. energy: 1.814 local terms energy: -143.931959 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -543.453225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750400 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.485 local terms energy: -121.680548 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -560.958693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262175 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.535 local terms energy: -136.755096 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -521.534617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.232662 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -152.527 Base-Backbone interact. energy: 0.451 local terms energy: -117.010126 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -634.212734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.212734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123999 (E_RNA) where: Base-Base interactions energy: -477.088 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.162 local terms energy: -157.874337 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -637.574308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.574308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.589125 (E_RNA) where: Base-Base interactions energy: -475.776 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.001 local terms energy: -161.812064 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.470 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -621.850871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.850871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.178840 (E_RNA) where: Base-Base interactions energy: -468.054 where: short stacking energy: -180.353 Base-Backbone interact. energy: -0.002 local terms energy: -154.122730 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -623.177969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.177969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.302290 (E_RNA) where: Base-Base interactions energy: -460.557 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.163 local terms energy: -162.582089 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.864 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -610.471010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.653747 (E_RNA) where: Base-Base interactions energy: -457.121 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.018 local terms energy: -153.515035 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.919 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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -613.372558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.372558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626431 (E_RNA) where: Base-Base interactions energy: -458.284 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.004 local terms energy: -155.338067 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -559.647794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771708 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.967 local terms energy: -130.078649 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -540.390568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.948666 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -153.536 Base-Backbone interact. energy: 0.022 local terms energy: -136.351453 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.096 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -525.058307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.082654 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -135.380 Base-Backbone interact. energy: 1.141 local terms energy: -139.264470 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -540.266189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.664346 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -153.285 Base-Backbone interact. energy: -1.540 local terms energy: -145.638144 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -634.698156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.698156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.872871 (E_RNA) where: Base-Base interactions energy: -466.664 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.124 local terms energy: -168.085501 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.628 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: 231 Temperature: 0.950000 Total energy: -635.717530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.717530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.876174 (E_RNA) where: Base-Base interactions energy: -470.791 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.007 local terms energy: -165.078276 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -631.887086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.887086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.096868 (E_RNA) where: Base-Base interactions energy: -463.088 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.004 local terms energy: -169.004704 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -52.362 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: 231 Temperature: 1.050000 Total energy: -621.282313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.282313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905924 (E_RNA) where: Base-Base interactions energy: -459.407 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.282 local terms energy: -162.216495 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -610.618866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.800403 (E_RNA) where: Base-Base interactions energy: -454.685 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.000 local terms energy: -156.115315 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.437549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701049 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.698 local terms energy: -135.311253 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.354 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -588.957508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191468 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.591 local terms energy: -141.331933 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -539.253094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.885142 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.625 local terms energy: -137.478486 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -521.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322016 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -150.728 Base-Backbone interact. energy: 0.540 local terms energy: -125.484396 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -531.440395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.972302 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.783 local terms energy: -140.863066 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -645.731637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.731637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.181336 (E_RNA) where: Base-Base interactions energy: -477.393 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.001 local terms energy: -168.787637 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -630.583781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.583781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.713961 (E_RNA) where: Base-Base interactions energy: -468.750 where: short stacking energy: -181.272 Base-Backbone interact. energy: -0.002 local terms energy: -161.961624 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.997 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -624.529373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.529373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.866116 (E_RNA) where: Base-Base interactions energy: -465.220 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.000 local terms energy: -159.645652 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -618.345863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.477264 (E_RNA) where: Base-Base interactions energy: -457.827 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.004 local terms energy: -160.645394 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.770 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -614.149662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.149662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.422192 (E_RNA) where: Base-Base interactions energy: -456.327 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.000 local terms energy: -158.094957 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -573.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896867 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -160.111 Base-Backbone interact. energy: 2.077 local terms energy: -135.032709 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -587.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268064 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.620 local terms energy: -137.569909 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -534.333609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682522 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -143.886 Base-Backbone interact. energy: 0.789 local terms energy: -127.461089 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.640 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -536.239149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.239149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.407858 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.554 local terms energy: -128.254770 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -528.055879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771599 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -148.545 Base-Backbone interact. energy: 6.098 local terms energy: -135.586090 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.618 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -639.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.321017 (E_RNA) where: Base-Base interactions energy: -469.991 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.000 local terms energy: -169.416873 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -626.527097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.527097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.576503 (E_RNA) where: Base-Base interactions energy: -467.654 where: short stacking energy: -178.114 Base-Backbone interact. energy: -0.012 local terms energy: -158.910596 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -625.244189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.244189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.584660 (E_RNA) where: Base-Base interactions energy: -459.439 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.001 local terms energy: -166.144522 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.426 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -618.651076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.651076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.724896 (E_RNA) where: Base-Base interactions energy: -461.456 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.267981 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -612.469672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.605891 (E_RNA) where: Base-Base interactions energy: -453.131 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.239 local terms energy: -159.235777 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -605.638947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.638947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802938 (E_RNA) where: Base-Base interactions energy: -448.368 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.433850 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -552.364471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785456 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.001 local terms energy: -137.502740 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -554.086405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.086405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.453796 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.304 local terms energy: -131.308314 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -40.504 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -536.481266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781714 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -146.735 Base-Backbone interact. energy: 6.873 local terms energy: -136.326966 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -532.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139643 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.698 local terms energy: -134.065777 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -633.194286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.194286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.484856 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -180.873 Base-Backbone interact. energy: -0.201 local terms energy: -166.328481 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.711 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -633.432334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.432334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.561519 (E_RNA) where: Base-Base interactions energy: -466.686 where: short stacking energy: -185.259 Base-Backbone interact. energy: -0.158 local terms energy: -166.716877 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.768 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: 234 Temperature: 1.000000 Total energy: -626.231374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.343608 (E_RNA) where: Base-Base interactions energy: -465.833 where: short stacking energy: -176.550 Base-Backbone interact. energy: -0.041 local terms energy: -160.469334 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.076 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -621.967274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.967274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.064216 (E_RNA) where: Base-Base interactions energy: -466.422 where: short stacking energy: -184.036 Base-Backbone interact. energy: -0.003 local terms energy: -155.638909 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -610.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303535 (E_RNA) where: Base-Base interactions energy: -461.120 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.164 local terms energy: -150.019122 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -592.882567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268599 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -149.558892 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -553.574997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872607 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -166.216 Base-Backbone interact. energy: 7.317 local terms energy: -124.365353 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -554.757882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243054 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -158.454 Base-Backbone interact. energy: 0.526 local terms energy: -129.704454 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -532.509376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482067 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.013 local terms energy: -134.364344 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -533.300715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.300715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051932 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -152.667 Base-Backbone interact. energy: 6.761 local terms energy: -133.390034 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -41.969 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -638.694793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.747623 (E_RNA) where: Base-Base interactions energy: -471.699 where: short stacking energy: -184.155 Base-Backbone interact. energy: -0.289 local terms energy: -166.759603 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.118 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -629.654451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.654451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.930587 (E_RNA) where: Base-Base interactions energy: -459.991 where: short stacking energy: -173.648 Base-Backbone interact. energy: -0.002 local terms energy: -169.938032 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -623.759173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.759173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.912214 (E_RNA) where: Base-Base interactions energy: -463.480 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.239 local terms energy: -160.193389 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -617.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.412019 (E_RNA) where: Base-Base interactions energy: -466.636 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.122 local terms energy: -150.653887 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.142 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -624.683185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.683185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.986602 (E_RNA) where: Base-Base interactions energy: -467.892 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.003 local terms energy: -157.091526 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.521 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -599.162761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.162761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425288 (E_RNA) where: Base-Base interactions energy: -453.271 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -146.153893 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -560.927685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971629 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.921 local terms energy: -146.570599 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 1.044 (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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -553.493140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.493140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586800 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.711 local terms energy: -123.522601 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -543.118260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.118260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.238841 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -144.696 Base-Backbone interact. energy: 2.282 local terms energy: -141.479700 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.121 (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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -519.151019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847896 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -146.324 Base-Backbone interact. energy: 1.574 local terms energy: -130.288388 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -637.881490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.881490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.932899 (E_RNA) where: Base-Base interactions energy: -471.670 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.000 local terms energy: -166.262117 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -631.991675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.991675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.152851 (E_RNA) where: Base-Base interactions energy: -474.994 where: short stacking energy: -184.033 Base-Backbone interact. energy: -0.786 local terms energy: -156.372889 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -630.191244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.191244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.403803 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -184.222 Base-Backbone interact. energy: -0.005 local terms energy: -157.732875 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.879 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -616.892114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.892114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.001016 (E_RNA) where: Base-Base interactions energy: -464.998 where: short stacking energy: -177.106 Base-Backbone interact. energy: -0.002 local terms energy: -152.014416 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -613.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.762598 (E_RNA) where: Base-Base interactions energy: -461.338 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.122 local terms energy: -152.302516 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -613.922388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.922388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.057195 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -177.352 Base-Backbone interact. energy: -0.006 local terms energy: -149.032730 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -553.866502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.296472 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -150.951 Base-Backbone interact. energy: 1.915 local terms energy: -134.209087 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -38.916 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -552.372048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712371 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.188 local terms energy: -137.501636 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -37.375 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: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -520.583925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290507 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.217 local terms energy: -120.239299 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -525.256757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552111 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -152.053 Base-Backbone interact. energy: 0.357 local terms energy: -139.281756 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -642.508991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.508991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.766416 (E_RNA) where: Base-Base interactions energy: -476.874 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.000 local terms energy: -166.130671 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -629.152018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.152018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.566297 (E_RNA) where: Base-Base interactions energy: -473.502 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.123 local terms energy: -155.940852 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -633.705110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.705110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931294 (E_RNA) where: Base-Base interactions energy: -473.718 where: short stacking energy: -181.502 Base-Backbone interact. energy: -0.124 local terms energy: -160.090120 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.347 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -612.534390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650630 (E_RNA) where: Base-Base interactions energy: -457.514 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.575 local terms energy: -155.426733 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -616.980729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.980729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.505994 (E_RNA) where: Base-Base interactions energy: -458.259 where: short stacking energy: -182.318 Base-Backbone interact. energy: -0.123 local terms energy: -159.124194 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.439 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -597.691421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808063 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.001 local terms energy: -138.864355 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -560.178543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694647 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.471 local terms energy: -128.716527 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.516 (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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -540.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.477638 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.192 local terms energy: -129.208711 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -556.080395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298689 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -158.528 Base-Backbone interact. energy: -1.307 local terms energy: -134.297778 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -523.858187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755073 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.085 local terms energy: -139.499067 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -637.170067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.170067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.313980 (E_RNA) where: Base-Base interactions energy: -478.292 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.010 local terms energy: -159.011845 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.430 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -629.868165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.868165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.094469 (E_RNA) where: Base-Base interactions energy: -471.006 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.001 local terms energy: -159.087350 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -635.080156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.080156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.142813 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -184.917 Base-Backbone interact. energy: -0.156 local terms energy: -165.331448 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -617.175422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.175422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.591286 (E_RNA) where: Base-Base interactions energy: -462.242 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.001 local terms energy: -155.348151 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -602.327592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937541 (E_RNA) where: Base-Base interactions energy: -452.390 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.452 local terms energy: -150.095788 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -608.818762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277898 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.080 local terms energy: -159.456554 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -540.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301047 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -144.720 Base-Backbone interact. energy: -1.079 local terms energy: -138.745511 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -556.358721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632063 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -161.317 Base-Backbone interact. energy: 1.189 local terms energy: -123.747231 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -549.226544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365732 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -155.034 Base-Backbone interact. energy: -1.279 local terms energy: -124.217723 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -532.398182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.398182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.387583 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -147.370 Base-Backbone interact. energy: -1.371 local terms energy: -126.697333 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -634.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.473736 (E_RNA) where: Base-Base interactions energy: -471.483 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.042 local terms energy: -164.344780 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -636.556503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.556503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.965894 (E_RNA) where: Base-Base interactions energy: -466.965 where: short stacking energy: -179.147 Base-Backbone interact. energy: -0.000 local terms energy: -170.480136 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -626.735027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.735027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.186221 (E_RNA) where: Base-Base interactions energy: -458.256 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.001 local terms energy: -168.929022 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -620.697381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.697381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.867286 (E_RNA) where: Base-Base interactions energy: -462.156 where: short stacking energy: -180.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.710495 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.356 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -609.216237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239573 (E_RNA) where: Base-Base interactions energy: -466.617 where: short stacking energy: -185.487 Base-Backbone interact. energy: -0.008 local terms energy: -142.613727 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -608.205424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.205424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497387 (E_RNA) where: Base-Base interactions energy: -458.541 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.289 local terms energy: -149.667557 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.231 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -556.177315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873946 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -152.570 Base-Backbone interact. energy: 0.437 local terms energy: -142.093676 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -540.655499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.006285 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.092 local terms energy: -129.153277 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -38.277 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -540.279891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732364 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -159.287 Base-Backbone interact. energy: -1.009 local terms energy: -117.207004 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -513.980755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.938263 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.611 local terms energy: -128.012466 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -636.589207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.589207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.797387 (E_RNA) where: Base-Base interactions energy: -470.769 where: short stacking energy: -181.377 Base-Backbone interact. energy: -0.000 local terms energy: -166.077304 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -637.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.592812 (E_RNA) where: Base-Base interactions energy: -471.111 where: short stacking energy: -182.971 Base-Backbone interact. energy: -0.360 local terms energy: -166.282334 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -629.930849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.930849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.102667 (E_RNA) where: Base-Base interactions energy: -462.774 where: short stacking energy: -183.380 Base-Backbone interact. energy: -0.161 local terms energy: -167.167761 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -616.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.454969 (E_RNA) where: Base-Base interactions energy: -462.005 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.041 local terms energy: -155.408096 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -50.693 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -615.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.928501 (E_RNA) where: Base-Base interactions energy: -456.936 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.002 local terms energy: -158.990825 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -608.059782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.300249 (E_RNA) where: Base-Base interactions energy: -457.800 where: short stacking energy: -176.625 Base-Backbone interact. energy: -0.050 local terms energy: -150.449719 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -557.259380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.259380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591869 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.328 local terms energy: -140.643773 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -550.916290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.916290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238503 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.403 local terms energy: -129.456847 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.972 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -554.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270528 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -155.245 Base-Backbone interact. energy: -1.214 local terms energy: -133.696744 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -536.624456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343897 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -148.368 Base-Backbone interact. energy: 1.158 local terms energy: -141.464435 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -634.431827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.431827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.760431 (E_RNA) where: Base-Base interactions energy: -470.882 where: short stacking energy: -179.229 Base-Backbone interact. energy: -0.001 local terms energy: -163.988807 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -632.231457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.231457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.361962 (E_RNA) where: Base-Base interactions energy: -469.259 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.042 local terms energy: -163.061252 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -627.234545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.234545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.494931 (E_RNA) where: Base-Base interactions energy: -458.288 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.002 local terms energy: -169.205615 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -620.318604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.318604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524722 (E_RNA) where: Base-Base interactions energy: -457.656 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.006 local terms energy: -162.862686 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.425 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: 241 Temperature: 1.100000 Total energy: -603.801804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491630 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.001 local terms energy: -155.083740 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -611.827422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.827422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948808 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.003 local terms energy: -161.058106 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.914 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -560.065255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285383 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.118 local terms energy: -142.547821 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -540.554819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573559 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.310 local terms energy: -139.203050 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -535.197098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233698 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -152.245 Base-Backbone interact. energy: -1.591 local terms energy: -125.376306 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -536.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892353 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -151.421 Base-Backbone interact. energy: 1.952 local terms energy: -131.891717 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -41.428 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -645.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.333251 (E_RNA) where: Base-Base interactions energy: -481.816 where: short stacking energy: -189.084 Base-Backbone interact. energy: -0.126 local terms energy: -163.391295 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.125 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: 242 Temperature: 0.950000 Total energy: -636.277672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.277672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.808241 (E_RNA) where: Base-Base interactions energy: -473.222 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.002 local terms energy: -163.584078 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -634.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.255975 (E_RNA) where: Base-Base interactions energy: -470.025 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.001 local terms energy: -165.712431 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -627.233236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.233236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.805268 (E_RNA) where: Base-Base interactions energy: -461.341 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.006 local terms energy: -166.459088 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -619.013601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.013601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.043568 (E_RNA) where: Base-Base interactions energy: -467.783 where: short stacking energy: -176.229 Base-Backbone interact. energy: 1.134 local terms energy: -152.394768 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -619.883605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.259500 (E_RNA) where: Base-Base interactions energy: -464.909 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.001 local terms energy: -155.350316 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -554.903572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454661 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.960 local terms energy: -135.720001 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -548.824201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913565 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.272 local terms energy: -139.817913 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -552.874577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521321 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.509 local terms energy: -129.499175 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -525.830028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320726 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -153.634 Base-Backbone interact. energy: 1.524 local terms energy: -132.904587 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -632.009761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.009761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.070657 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.210 local terms energy: -159.616546 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -636.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.484262 (E_RNA) where: Base-Base interactions energy: -473.026 where: short stacking energy: -186.892 Base-Backbone interact. energy: -0.321 local terms energy: -163.236844 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -626.702999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.702999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.854456 (E_RNA) where: Base-Base interactions energy: -462.602 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.004 local terms energy: -164.842840 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -623.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.467569 (E_RNA) where: Base-Base interactions energy: -458.816 where: short stacking energy: -179.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.650051 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.299 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -608.655384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203450 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.816 local terms energy: -159.359686 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -598.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187636 (E_RNA) where: Base-Base interactions energy: -456.123 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.003 local terms energy: -142.061454 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -567.155821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648823 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.044 local terms energy: -143.831574 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -40.289 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -547.158767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011526 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -149.401 Base-Backbone interact. energy: -1.570 local terms energy: -138.590806 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -522.749527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379848 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -144.867 Base-Backbone interact. energy: 0.204 local terms energy: -124.118846 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -535.611628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375854 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -149.287 Base-Backbone interact. energy: 0.620 local terms energy: -137.378154 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -642.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.252629 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.209 local terms energy: -165.393101 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -633.683885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.752347 (E_RNA) where: Base-Base interactions energy: -464.349 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.000 local terms energy: -169.403400 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.354 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -619.132158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.132158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.347965 (E_RNA) where: Base-Base interactions energy: -471.240 where: short stacking energy: -182.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.495047 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -619.533579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.533579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.850065 (E_RNA) where: Base-Base interactions energy: -472.468 where: short stacking energy: -183.083 Base-Backbone interact. energy: -0.002 local terms energy: -147.380042 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -610.441483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511120 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.170 local terms energy: -145.370799 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -50.836 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -598.779978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000705 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.401 local terms energy: -151.498270 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -556.334314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786934 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -153.203 Base-Backbone interact. energy: 1.757 local terms energy: -144.596328 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -561.452722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806798 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -161.362 Base-Backbone interact. energy: 2.590 local terms energy: -133.217144 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -535.281227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225769 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -151.744 Base-Backbone interact. energy: 0.121 local terms energy: -141.565346 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -522.843833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226073 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -149.669 Base-Backbone interact. energy: 0.167 local terms energy: -121.965808 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -647.719749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.719749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.791039 (E_RNA) where: Base-Base interactions energy: -476.317 where: short stacking energy: -185.173 Base-Backbone interact. energy: -0.005 local terms energy: -171.469374 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -629.309888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.309888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.665244 (E_RNA) where: Base-Base interactions energy: -471.840 where: short stacking energy: -180.745 Base-Backbone interact. energy: -0.000 local terms energy: -157.825286 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -631.295241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.295241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.552015 (E_RNA) where: Base-Base interactions energy: -466.255 where: short stacking energy: -180.927 Base-Backbone interact. energy: -0.001 local terms energy: -165.947587 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -613.562121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.701769 (E_RNA) where: Base-Base interactions energy: -459.673 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.157 local terms energy: -153.871772 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -615.876666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.876666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.219201 (E_RNA) where: Base-Base interactions energy: -459.515 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.122 local terms energy: -156.582142 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.811 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: 245 Temperature: 1.150000 Total energy: -615.524079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.683591 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.157 local terms energy: -162.170096 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -552.068417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980008 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.393 local terms energy: -147.529704 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -37.446 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -533.607965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503410 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -148.461 Base-Backbone interact. energy: 1.894 local terms energy: -132.269641 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.181 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -531.383309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919589 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -149.556 Base-Backbone interact. energy: 0.088 local terms energy: -130.573777 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.536 (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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -534.464131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.464131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.280381 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -156.627 Base-Backbone interact. energy: 1.657 local terms energy: -122.105292 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -641.979179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.979179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.048733 (E_RNA) where: Base-Base interactions energy: -470.172 where: short stacking energy: -177.963 Base-Backbone interact. energy: -0.577 local terms energy: -171.299218 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -630.588871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.588871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.724558 (E_RNA) where: Base-Base interactions energy: -468.900 where: short stacking energy: -181.250 Base-Backbone interact. energy: -0.240 local terms energy: -161.585411 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -634.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.269941 (E_RNA) where: Base-Base interactions energy: -463.893 where: short stacking energy: -182.977 Base-Backbone interact. energy: -0.165 local terms energy: -171.211537 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.337 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -617.319348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.319348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.615581 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.001 local terms energy: -156.881623 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -609.923495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284837 (E_RNA) where: Base-Base interactions energy: -454.999 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.001 local terms energy: -155.284437 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.887 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -611.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.195049 (E_RNA) where: Base-Base interactions energy: -461.661 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.005 local terms energy: -150.528962 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -49.065 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -564.325252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328699 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.472 local terms energy: -135.567414 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -551.248389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590987 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -154.652 Base-Backbone interact. energy: 0.134 local terms energy: -128.770521 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -528.575318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.575318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578146 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -155.051 Base-Backbone interact. energy: 0.200 local terms energy: -120.270457 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.003 (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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -528.861178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.861178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383273 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.419 local terms energy: -138.014529 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -650.766250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.766250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.988084 (E_RNA) where: Base-Base interactions energy: -484.975 where: short stacking energy: -186.655 Base-Backbone interact. energy: -0.001 local terms energy: -166.012694 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -49.324 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -633.438359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.438359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.965781 (E_RNA) where: Base-Base interactions energy: -475.904 where: short stacking energy: -181.619 Base-Backbone interact. energy: -0.001 local terms energy: -158.061130 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.931 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -629.004953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.004953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.133304 (E_RNA) where: Base-Base interactions energy: -464.318 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.814886 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.834 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -622.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.965524 (E_RNA) where: Base-Base interactions energy: -466.873 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.413 local terms energy: -157.513429 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -614.758618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952459 (E_RNA) where: Base-Base interactions energy: -464.278 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.003 local terms energy: -150.671685 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -606.777834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.777834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835256 (E_RNA) where: Base-Base interactions energy: -461.367 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.029 local terms energy: -145.439304 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -552.408390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.079901 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -160.750 Base-Backbone interact. energy: 0.430 local terms energy: -134.106908 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -544.705578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972816 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -146.894 Base-Backbone interact. energy: 5.418 local terms energy: -146.122623 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -545.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871253 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -150.919 Base-Backbone interact. energy: 1.948 local terms energy: -130.962024 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -516.702961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.911486 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -143.135 Base-Backbone interact. energy: 0.390 local terms energy: -129.781090 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 2.209 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -638.995095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.995095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.205049 (E_RNA) where: Base-Base interactions energy: -467.978 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.002 local terms energy: -171.225275 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -633.509961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.509961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.606458 (E_RNA) where: Base-Base interactions energy: -470.854 where: short stacking energy: -180.130 Base-Backbone interact. energy: -0.283 local terms energy: -162.470094 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -630.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243894 (E_RNA) where: Base-Base interactions energy: -469.942 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.007 local terms energy: -161.295651 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -614.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.778879 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -175.204 Base-Backbone interact. energy: -0.164 local terms energy: -166.920725 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -611.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825503 (E_RNA) where: Base-Base interactions energy: -458.759 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.003 local terms energy: -153.063699 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -602.187811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626345 (E_RNA) where: Base-Base interactions energy: -454.965 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.003 local terms energy: -147.659174 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -48.922 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -543.618712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196604 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.035 local terms energy: -130.546471 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.157 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -529.125304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940100 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.263 local terms energy: -125.709267 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.095 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -538.273162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.273162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.907287 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -149.140 Base-Backbone interact. energy: 1.615 local terms energy: -126.018359 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -554.429121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733665 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -155.565 Base-Backbone interact. energy: 3.387 local terms energy: -136.793315 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -38.164 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -644.471788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.471788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.638186 (E_RNA) where: Base-Base interactions energy: -475.760 where: short stacking energy: -179.565 Base-Backbone interact. energy: -0.005 local terms energy: -168.873497 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.836 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -645.771502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.022721 (E_RNA) where: Base-Base interactions energy: -479.014 where: short stacking energy: -182.559 Base-Backbone interact. energy: -0.041 local terms energy: -166.967710 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.248 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: 249 Temperature: 1.000000 Total energy: -638.206451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.206451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.452953 (E_RNA) where: Base-Base interactions energy: -472.148 where: short stacking energy: -180.764 Base-Backbone interact. energy: -0.074 local terms energy: -166.354124 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -611.816288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.816288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.960129 (E_RNA) where: Base-Base interactions energy: -463.587 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.292 local terms energy: -148.644521 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -622.671932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.671932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.207716 (E_RNA) where: Base-Base interactions energy: -467.713 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.000 local terms energy: -155.494555 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.571 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -601.162977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366531 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.447 local terms energy: -153.250095 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.520 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: 249 Temperature: 1.200000 Total energy: -552.425678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.425678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354172 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.318 local terms energy: -138.936418 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -40.057 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -545.197871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332880 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -156.319 Base-Backbone interact. energy: 0.379 local terms energy: -135.181970 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -531.612263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.612263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688100 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -146.014 Base-Backbone interact. energy: 0.019 local terms energy: -129.982049 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -525.733585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.733585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553816 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -154.897 Base-Backbone interact. energy: 0.875 local terms energy: -113.937286 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -641.979514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.979514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.292384 (E_RNA) where: Base-Base interactions energy: -466.860 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.122 local terms energy: -175.310679 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -632.112607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.112607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.361174 (E_RNA) where: Base-Base interactions energy: -467.256 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.124 local terms energy: -164.981109 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.449 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: 250 Temperature: 1.000000 Total energy: -627.177594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.177594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.632697 (E_RNA) where: Base-Base interactions energy: -461.603 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.083 local terms energy: -165.947020 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -624.741723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.741723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.097191 (E_RNA) where: Base-Base interactions energy: -455.272 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.001 local terms energy: -169.824772 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -616.666645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.666645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.797952 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -177.614 Base-Backbone interact. energy: -0.001 local terms energy: -149.378352 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.751 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -608.952098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.428295 (E_RNA) where: Base-Base interactions energy: -453.409 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.161 local terms energy: -155.859029 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -49.903 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -564.651210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324982 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -157.993 Base-Backbone interact. energy: 3.208 local terms energy: -145.292883 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -544.135341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888499 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.094 local terms energy: -130.364762 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -535.014811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653678 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.091 local terms energy: -119.288055 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -540.401696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.401696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.175528 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -145.760 Base-Backbone interact. energy: 1.012 local terms energy: -133.911617 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.700 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -632.554932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.554932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.906423 (E_RNA) where: Base-Base interactions energy: -471.791 where: short stacking energy: -181.143 Base-Backbone interact. energy: -0.002 local terms energy: -161.162102 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -634.542550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.542550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.664067 (E_RNA) where: Base-Base interactions energy: -481.975 where: short stacking energy: -182.795 Base-Backbone interact. energy: -0.046 local terms energy: -152.643129 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.360 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -624.551738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.551738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.645752 (E_RNA) where: Base-Base interactions energy: -464.630 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.212 local terms energy: -159.803681 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.132 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -629.382945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.382945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.701866 (E_RNA) where: Base-Base interactions energy: -469.627 where: short stacking energy: -180.733 Base-Backbone interact. energy: -0.001 local terms energy: -160.073979 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -614.021233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689799 (E_RNA) where: Base-Base interactions energy: -459.366 where: short stacking energy: -177.612 Base-Backbone interact. energy: -0.041 local terms energy: -155.281942 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -608.041111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421389 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.542 local terms energy: -156.616517 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -559.340600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058285 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -164.026 Base-Backbone interact. energy: -1.091 local terms energy: -124.049866 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -531.353002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713337 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -153.945 Base-Backbone interact. energy: 1.587 local terms energy: -131.382770 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -40.273 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -528.977629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.977629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839509 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -142.280 Base-Backbone interact. energy: 3.204 local terms energy: -135.508038 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -39.541 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -541.027508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665488 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.140 local terms energy: -134.623293 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.638 (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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -640.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134731 (E_RNA) where: Base-Base interactions energy: -478.412 where: short stacking energy: -183.504 Base-Backbone interact. energy: -0.001 local terms energy: -162.721640 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.425 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: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -637.275930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.842600 (E_RNA) where: Base-Base interactions energy: -475.732 where: short stacking energy: -178.961 Base-Backbone interact. energy: -0.000 local terms energy: -162.110215 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -619.826182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.826182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.160122 (E_RNA) where: Base-Base interactions energy: -463.607 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.651 local terms energy: -156.676769 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -626.415863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.415863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633314 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.002 local terms energy: -163.170771 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -49.747 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -615.973300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.973300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.174059 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.158 local terms energy: -157.982197 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.036 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -613.897558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.426457 (E_RNA) where: Base-Base interactions energy: -452.846 where: short stacking energy: -179.543 Base-Backbone interact. energy: -0.045 local terms energy: -161.535320 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.593 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: 252 Temperature: 1.200000 Total energy: -557.004380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.004380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368559 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.235 local terms energy: -133.796962 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -38.410 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -548.518927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.518927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053356 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -149.668 Base-Backbone interact. energy: 1.039 local terms energy: -143.048428 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.093 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -533.541443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.707283 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -149.376 Base-Backbone interact. energy: 0.960 local terms energy: -125.718806 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -501.404217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770306 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -146.070 Base-Backbone interact. energy: 0.875 local terms energy: -120.692885 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -32.917 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: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -642.168667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.168667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.428026 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -182.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.299246 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.748 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -643.297821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.297821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.416706 (E_RNA) where: Base-Base interactions energy: -477.251 where: short stacking energy: -184.062 Base-Backbone interact. energy: -0.000 local terms energy: -166.165254 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -633.492010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.492010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.727211 (E_RNA) where: Base-Base interactions energy: -468.539 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.000 local terms energy: -165.188177 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.529 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -619.529979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.529979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.566204 (E_RNA) where: Base-Base interactions energy: -469.762 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.256508 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -628.543730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.543730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817676 (E_RNA) where: Base-Base interactions energy: -465.121 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.001 local terms energy: -163.696065 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.434 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -618.151294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.151294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.389688 (E_RNA) where: Base-Base interactions energy: -456.614 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.002 local terms energy: -161.773931 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -564.198102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861684 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.734 local terms energy: -136.694132 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -554.646077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.362005 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -160.435 Base-Backbone interact. energy: 5.021 local terms energy: -138.635542 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -539.964697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595603 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -155.894 Base-Backbone interact. energy: 0.955 local terms energy: -134.457660 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -522.486450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.486450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550761 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -150.749 Base-Backbone interact. energy: 4.397 local terms energy: -119.596853 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -641.137556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.137556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.191687 (E_RNA) where: Base-Base interactions energy: -472.561 where: short stacking energy: -184.193 Base-Backbone interact. energy: -0.000 local terms energy: -168.843472 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -634.432997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.432997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.160050 (E_RNA) where: Base-Base interactions energy: -465.941 where: short stacking energy: -181.533 Base-Backbone interact. energy: -0.041 local terms energy: -169.177980 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.059 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -637.790872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.790872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.008632 (E_RNA) where: Base-Base interactions energy: -470.565 where: short stacking energy: -181.804 Base-Backbone interact. energy: -0.041 local terms energy: -167.402298 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -621.534600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.534600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.969968 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -172.808 Base-Backbone interact. energy: 1.456 local terms energy: -166.566725 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -618.715151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.715151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.858488 (E_RNA) where: Base-Base interactions energy: -464.806 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.000 local terms energy: -154.052132 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -615.001588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.001588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.220933 (E_RNA) where: Base-Base interactions energy: -458.742 where: short stacking energy: -177.235 Base-Backbone interact. energy: -0.290 local terms energy: -156.188925 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -563.082665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.082665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564713 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -156.280 Base-Backbone interact. energy: -1.143 local terms energy: -142.665848 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -551.642836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381801 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -158.892 Base-Backbone interact. energy: 0.395 local terms energy: -130.291755 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -41.586 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -522.737290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.737290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.545461 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -148.167 Base-Backbone interact. energy: 0.169 local terms energy: -123.004626 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -40.225 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -536.840594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507050 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -157.730 Base-Backbone interact. energy: 1.303 local terms energy: -132.649456 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.155 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -633.353499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.353499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.727463 (E_RNA) where: Base-Base interactions energy: -473.096 where: short stacking energy: -184.935 Base-Backbone interact. energy: -0.000 local terms energy: -161.472310 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -628.993478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.993478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.294536 (E_RNA) where: Base-Base interactions energy: -472.830 where: short stacking energy: -181.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.463947 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.944 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -629.259291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.259291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.400368 (E_RNA) where: Base-Base interactions energy: -467.410 where: short stacking energy: -181.668 Base-Backbone interact. energy: -0.205 local terms energy: -161.785004 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.238 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -629.996471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.996471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.083883 (E_RNA) where: Base-Base interactions energy: -472.102 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.360 local terms energy: -157.621776 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.820 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -607.524529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002530 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.129434 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -568.624815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422606 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.142 local terms energy: -143.739887 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -590.402808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691670 (E_RNA) where: Base-Base interactions energy: -455.580 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.041 local terms energy: -135.070496 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -554.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659231 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -151.564 Base-Backbone interact. energy: 4.788 local terms energy: -145.789887 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -531.548164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.548164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.032799 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -150.788 Base-Backbone interact. energy: 2.734 local terms energy: -130.119644 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -526.188815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.188815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.853900 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -154.679 Base-Backbone interact. energy: 2.997 local terms energy: -120.992545 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.456 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -637.146958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.146958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.272590 (E_RNA) where: Base-Base interactions energy: -475.910 where: short stacking energy: -185.842 Base-Backbone interact. energy: -0.158 local terms energy: -161.204494 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -626.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.694012 (E_RNA) where: Base-Base interactions energy: -466.369 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.324377 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -625.033851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.033851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.236054 (E_RNA) where: Base-Base interactions energy: -463.256 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.122 local terms energy: -161.857698 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.718 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -628.282442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.438150 (E_RNA) where: Base-Base interactions energy: -464.561 where: short stacking energy: -182.271 Base-Backbone interact. energy: -0.212 local terms energy: -163.664775 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.147 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.627461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973855 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.087 local terms energy: -144.234363 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -599.722316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432085 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.912 local terms energy: -147.755276 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -571.911443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.416193 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -165.996 Base-Backbone interact. energy: 0.027 local terms energy: -140.948196 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -597.776626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266162 (E_RNA) where: Base-Base interactions energy: -447.798 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.158 local terms energy: -150.309895 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -541.088177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.088177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.471613 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.707 local terms energy: -124.161249 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -526.901798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.901798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170019 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -148.270 Base-Backbone interact. energy: 1.067 local terms energy: -117.162568 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -647.120863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.120863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.320318 (E_RNA) where: Base-Base interactions energy: -481.212 where: short stacking energy: -182.805 Base-Backbone interact. energy: -0.010 local terms energy: -166.098500 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -634.538916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.538916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.747318 (E_RNA) where: Base-Base interactions energy: -465.301 where: short stacking energy: -179.270 Base-Backbone interact. energy: -0.588 local terms energy: -168.858726 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -626.706925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.706925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729242 (E_RNA) where: Base-Base interactions energy: -465.994 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.001 local terms energy: -160.734435 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -619.723352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.723352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096406 (E_RNA) where: Base-Base interactions energy: -464.106 where: short stacking energy: -174.039 Base-Backbone interact. energy: 0.249 local terms energy: -156.239165 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.630410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997187 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -168.026 Base-Backbone interact. energy: 0.475 local terms energy: -142.090423 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -598.841104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199057 (E_RNA) where: Base-Base interactions energy: -448.516 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.007 local terms energy: -150.675840 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -563.188294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.188294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572477 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.659 local terms energy: -133.612767 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.240 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -594.900891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312734 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.001 local terms energy: -140.411009 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -538.545534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.545534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207875 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -158.352 Base-Backbone interact. energy: 2.255 local terms energy: -128.856749 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -523.579895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.579895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741704 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -152.051 Base-Backbone interact. energy: 3.367 local terms energy: -135.555787 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -639.499068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.499068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.636218 (E_RNA) where: Base-Base interactions energy: -474.145 where: short stacking energy: -181.867 Base-Backbone interact. energy: -0.017 local terms energy: -165.579273 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -633.901742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.901742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.237937 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.028 local terms energy: -165.044228 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -51.109 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -631.883359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.883359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.016000 (E_RNA) where: Base-Base interactions energy: -467.948 where: short stacking energy: -181.176 Base-Backbone interact. energy: -0.156 local terms energy: -163.911446 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.318 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -622.132062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.132062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.381184 (E_RNA) where: Base-Base interactions energy: -457.468 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.019 local terms energy: -164.895067 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -623.378534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.378534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.522692 (E_RNA) where: Base-Base interactions energy: -463.189 where: short stacking energy: -176.223 Base-Backbone interact. energy: 0.526 local terms energy: -160.860227 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -572.901502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347534 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -153.317 Base-Backbone interact. energy: 0.420 local terms energy: -145.131628 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -566.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821643 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -158.546 Base-Backbone interact. energy: -2.343 local terms energy: -137.573469 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -599.470808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637172 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -175.828 Base-Backbone interact. energy: -0.005 local terms energy: -150.741929 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.715 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -523.187723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759304 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.011 local terms energy: -127.857900 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -534.491262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199400 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.877 local terms energy: -120.114035 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -639.218292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.218292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.611905 (E_RNA) where: Base-Base interactions energy: -469.122 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.347 local terms energy: -170.143010 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -634.658170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.658170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.947544 (E_RNA) where: Base-Base interactions energy: -467.915 where: short stacking energy: -179.755 Base-Backbone interact. energy: -0.001 local terms energy: -167.031471 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -623.552881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.552881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.726986 (E_RNA) where: Base-Base interactions energy: -465.811 where: short stacking energy: -181.119 Base-Backbone interact. energy: -0.000 local terms energy: -157.915566 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -618.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.476448 (E_RNA) where: Base-Base interactions energy: -461.569 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.042 local terms energy: -156.864896 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -616.478338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.022666 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.976203 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -576.937434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837883 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -163.395 Base-Backbone interact. energy: 0.446 local terms energy: -147.585758 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -548.521713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626963 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.118 local terms energy: -128.857338 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -535.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335253 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -151.960 Base-Backbone interact. energy: 2.059 local terms energy: -119.754642 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -600.745462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.800766 (E_RNA) where: Base-Base interactions energy: -465.042 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.048 local terms energy: -135.710535 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.442 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -543.764464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.764464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441917 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.409 local terms energy: -133.476495 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -637.271156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.271156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.283023 (E_RNA) where: Base-Base interactions energy: -472.967 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.247 local terms energy: -164.068340 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -634.447561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.447561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.931947 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.001 local terms energy: -172.478727 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -622.768875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.768875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.861979 (E_RNA) where: Base-Base interactions energy: -461.180 where: short stacking energy: -178.098 Base-Backbone interact. energy: -0.000 local terms energy: -161.681620 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -614.372950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.714743 (E_RNA) where: Base-Base interactions energy: -456.277 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.246 local terms energy: -158.191344 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -616.200562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.200562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.406889 (E_RNA) where: Base-Base interactions energy: -459.032 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.001 local terms energy: -157.374537 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.220 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -560.080578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546950 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -155.681 Base-Backbone interact. energy: 0.794 local terms energy: -140.243157 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -41.709 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -553.457888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.534148 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -159.177 Base-Backbone interact. energy: 1.201 local terms energy: -123.373175 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -526.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.006679 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.205 local terms energy: -116.359727 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.168 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -532.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138710 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.279 local terms energy: -118.376650 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -580.929452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.929452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851557 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.001 local terms energy: -146.035432 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -645.610167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.610167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.988071 (E_RNA) where: Base-Base interactions energy: -475.515 where: short stacking energy: -184.855 Base-Backbone interact. energy: -0.000 local terms energy: -170.472292 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -635.759136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.759136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.098439 (E_RNA) where: Base-Base interactions energy: -471.702 where: short stacking energy: -183.021 Base-Backbone interact. energy: -0.009 local terms energy: -164.387381 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -637.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.887095 (E_RNA) where: Base-Base interactions energy: -477.037 where: short stacking energy: -181.886 Base-Backbone interact. energy: -0.002 local terms energy: -160.848103 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -624.045615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.045615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.351522 (E_RNA) where: Base-Base interactions energy: -467.574 where: short stacking energy: -184.618 Base-Backbone interact. energy: -0.163 local terms energy: -156.614940 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -591.539922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837291 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.127 local terms energy: -144.590872 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -552.583690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993276 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -147.902 Base-Backbone interact. energy: 5.883 local terms energy: -143.258819 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -554.348174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369465 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.039 local terms energy: -134.480318 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -539.720618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009147 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -146.178 Base-Backbone interact. energy: 0.615 local terms energy: -139.590177 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -508.547503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240526 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -137.108 Base-Backbone interact. energy: 0.677 local terms energy: -129.638538 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -34.478 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -578.697741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.697741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338237 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.004 local terms energy: -142.029777 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -629.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.845337 (E_RNA) where: Base-Base interactions energy: -465.284 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.247 local terms energy: -164.314276 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -629.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.069140 (E_RNA) where: Base-Base interactions energy: -464.332 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.000 local terms energy: -166.227291 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.381 (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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -636.702033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.702033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.799041 (E_RNA) where: Base-Base interactions energy: -472.673 where: short stacking energy: -182.975 Base-Backbone interact. energy: -0.001 local terms energy: -164.124760 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -620.284359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.284359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.644936 (E_RNA) where: Base-Base interactions energy: -463.491 where: short stacking energy: -176.105 Base-Backbone interact. energy: -0.249 local terms energy: -156.904977 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -606.881241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.881241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113789 (E_RNA) where: Base-Base interactions energy: -456.174 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.578 local terms energy: -150.362051 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -47.306 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -559.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269735 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -160.641 Base-Backbone interact. energy: 1.447 local terms energy: -138.402422 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -539.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671460 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.323 local terms energy: -137.826971 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -561.947317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189268 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -166.204 Base-Backbone interact. energy: 4.934 local terms energy: -133.101776 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -583.586984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772548 (E_RNA) where: Base-Base interactions energy: -452.791 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.015 local terms energy: -130.966527 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -498.254348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.969356 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.258 local terms energy: -106.097999 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -635.342943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.342943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.448643 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.041 local terms energy: -155.229977 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -46.421 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -633.815789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.815789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.043098 (E_RNA) where: Base-Base interactions energy: -474.602 where: short stacking energy: -181.195 Base-Backbone interact. energy: -0.244 local terms energy: -159.196651 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -620.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.832922 (E_RNA) where: Base-Base interactions energy: -463.713 where: short stacking energy: -176.662 Base-Backbone interact. energy: -0.004 local terms energy: -159.901386 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -616.305271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.305271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.591149 (E_RNA) where: Base-Base interactions energy: -461.386 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.087 local terms energy: -155.117979 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -614.557597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.557597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964398 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.240 local terms energy: -158.392774 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.022 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -543.950884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358258 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -149.942 Base-Backbone interact. energy: -1.213 local terms energy: -122.905877 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -531.703902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.703902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.196159 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -149.087 Base-Backbone interact. energy: 1.937 local terms energy: -130.259860 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -36.140 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -594.353467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.608643 (E_RNA) where: Base-Base interactions energy: -448.016 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.072 local terms energy: -146.520741 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -45.958 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -542.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.511816 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -155.938 Base-Backbone interact. energy: 1.931 local terms energy: -127.057016 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -516.466973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.466973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.192281 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -144.199 Base-Backbone interact. energy: 0.933 local terms energy: -118.932594 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -35.110 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -631.331658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.331658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.454196 (E_RNA) where: Base-Base interactions energy: -475.265 where: short stacking energy: -183.486 Base-Backbone interact. energy: 0.195 local terms energy: -156.862826 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -632.861297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.861297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.061296 (E_RNA) where: Base-Base interactions energy: -463.061 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.280 local terms energy: -169.720389 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.804 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: 264 Temperature: 1.000000 Total energy: -629.627955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.627955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.873245 (E_RNA) where: Base-Base interactions energy: -473.460 where: short stacking energy: -181.833 Base-Backbone interact. energy: -0.284 local terms energy: -156.129717 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.045 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -612.070413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.070413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285074 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -176.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.710145 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -611.817099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.947177 (E_RNA) where: Base-Base interactions energy: -459.397 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.007 local terms energy: -152.543347 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -47.616 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: 264 Temperature: 1.150000 Total energy: -553.248588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622614 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -158.081 Base-Backbone interact. energy: 0.858 local terms energy: -139.749022 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 4.374 (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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -603.127756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.127756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903225 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.001 local terms energy: -160.258581 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -526.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.305749 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -146.664 Base-Backbone interact. energy: -1.043 local terms energy: -124.481662 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -35.008 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -517.135475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.135475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.637098 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -155.418 Base-Backbone interact. energy: 2.124 local terms energy: -118.396334 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -546.704475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862163 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.661 local terms energy: -129.386967 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -641.686931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.686931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.090406 (E_RNA) where: Base-Base interactions energy: -477.228 where: short stacking energy: -183.273 Base-Backbone interact. energy: -0.002 local terms energy: -164.860795 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.865 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -630.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.979286 (E_RNA) where: Base-Base interactions energy: -474.736 where: short stacking energy: -184.365 Base-Backbone interact. energy: -0.002 local terms energy: -156.241329 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -621.952306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.952306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.110084 (E_RNA) where: Base-Base interactions energy: -459.519 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.280 local terms energy: -162.310806 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -618.056181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.056181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.207356 (E_RNA) where: Base-Base interactions energy: -457.180 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.003 local terms energy: -161.024461 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.549 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -615.100392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.100392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.357510 (E_RNA) where: Base-Base interactions energy: -459.085 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.000 local terms energy: -156.709136 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -604.432859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664575 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.001 local terms energy: -164.747321 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.991 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -545.555919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439564 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -150.381 Base-Backbone interact. energy: -1.104 local terms energy: -132.655017 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -542.193983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369261 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.715 local terms energy: -133.727598 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 3.175 (S_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: 265 Temperature: 1.300000 Total energy: -527.177930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.823813 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -152.039 Base-Backbone interact. energy: 1.733 local terms energy: -123.155582 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -32.862 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -536.521608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.521608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685086 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -150.155 Base-Backbone interact. energy: 0.924 local terms energy: -133.685886 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -635.600717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.600717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.086858 (E_RNA) where: Base-Base interactions energy: -475.080 where: short stacking energy: -182.972 Base-Backbone interact. energy: -0.000 local terms energy: -161.006797 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -638.599708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.599708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.820729 (E_RNA) where: Base-Base interactions energy: -472.943 where: short stacking energy: -184.481 Base-Backbone interact. energy: -0.001 local terms energy: -165.876855 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -628.567228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.567228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.963515 (E_RNA) where: Base-Base interactions energy: -457.051 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.002 local terms energy: -172.299677 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -624.265125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.265125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.616567 (E_RNA) where: Base-Base interactions energy: -468.411 where: short stacking energy: -179.265 Base-Backbone interact. energy: -0.002 local terms energy: -156.203565 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.844 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -614.101584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.101584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.425428 (E_RNA) where: Base-Base interactions energy: -460.255 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.291 local terms energy: -154.326253 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -605.907937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.907937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203028 (E_RNA) where: Base-Base interactions energy: -452.235 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.018 local terms energy: -154.123987 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -555.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905558 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.622 local terms energy: -133.488956 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -540.740408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139047 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -148.110 Base-Backbone interact. energy: -1.133 local terms energy: -138.849045 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -546.417579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597348 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -154.041 Base-Backbone interact. energy: 3.285 local terms energy: -141.644826 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 1.180 (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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -530.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.439431 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -153.580 Base-Backbone interact. energy: 1.868 local terms energy: -122.345338 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -634.225830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.225830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.400849 (E_RNA) where: Base-Base interactions energy: -469.347 where: short stacking energy: -184.404 Base-Backbone interact. energy: -0.001 local terms energy: -165.053124 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -51.218 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: 267 Temperature: 0.950000 Total energy: -639.390964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.390964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.505159 (E_RNA) where: Base-Base interactions energy: -481.401 where: short stacking energy: -183.368 Base-Backbone interact. energy: -0.001 local terms energy: -158.644205 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -627.108727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.108727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.137126 (E_RNA) where: Base-Base interactions energy: -464.837 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.223 local terms energy: -162.076641 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -626.040397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.040397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.300262 (E_RNA) where: Base-Base interactions energy: -465.894 where: short stacking energy: -180.255 Base-Backbone interact. energy: -0.001 local terms energy: -160.415665 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -621.622630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.622630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915393 (E_RNA) where: Base-Base interactions energy: -466.217 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.004 local terms energy: -155.694507 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -604.557077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599083 (E_RNA) where: Base-Base interactions energy: -463.225 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.002 local terms energy: -141.371879 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -49.473 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -548.221033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.221033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208412 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -145.569 Base-Backbone interact. energy: 1.559 local terms energy: -144.541689 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -562.155951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116198 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -152.801 Base-Backbone interact. energy: 1.359 local terms energy: -147.770110 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -39.505 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -524.155828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.462161 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -148.450 Base-Backbone interact. energy: 1.385 local terms energy: -133.186777 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 4.306 (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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -526.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220005 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -143.096 Base-Backbone interact. energy: 1.133 local terms energy: -123.154115 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -36.055 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -647.254520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.254520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.502356 (E_RNA) where: Base-Base interactions energy: -475.386 where: short stacking energy: -181.297 Base-Backbone interact. energy: -0.000 local terms energy: -172.116497 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.861 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -631.956810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.956810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.035997 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.005 local terms energy: -159.244130 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -632.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.705555 (E_RNA) where: Base-Base interactions energy: -468.377 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.000 local terms energy: -164.869561 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -615.097879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.097879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338756 (E_RNA) where: Base-Base interactions energy: -459.753 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.016 local terms energy: -155.569686 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -622.614189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.614189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.046407 (E_RNA) where: Base-Base interactions energy: -462.302 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.280 local terms energy: -160.464261 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -606.495264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.204398 (E_RNA) where: Base-Base interactions energy: -455.911 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.605 local terms energy: -151.335632 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -555.292638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792200 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.232 local terms energy: -137.080767 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -530.412866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.412866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866631 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -154.538 Base-Backbone interact. energy: 1.892 local terms energy: -121.990300 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -35.251 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -530.857674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156830 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -153.696 Base-Backbone interact. energy: 2.309 local terms energy: -120.038308 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -544.221713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.221713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290241 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.306 local terms energy: -129.226421 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -647.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.456550 (E_RNA) where: Base-Base interactions energy: -478.203 where: short stacking energy: -182.966 Base-Backbone interact. energy: -0.003 local terms energy: -169.251134 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -636.117900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.117900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.179782 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -184.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.045290 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -635.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.651559 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -182.092 Base-Backbone interact. energy: -0.010 local terms energy: -160.454815 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -617.411597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.411597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539025 (E_RNA) where: Base-Base interactions energy: -455.978 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.003 local terms energy: -161.558011 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.091 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -613.100973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.100973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455683 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.069 local terms energy: -165.720859 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.970 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: 269 Temperature: 1.150000 Total energy: -608.065499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322653 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.119 local terms energy: -160.877168 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.055 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -555.073839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512940 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.192 local terms energy: -133.598560 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -549.039899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.039899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598713 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -148.653 Base-Backbone interact. energy: 1.517 local terms energy: -141.434815 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -533.779570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.779570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222892 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.486 local terms energy: -118.035670 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -37.684 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -520.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336105 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -145.246 Base-Backbone interact. energy: -1.390 local terms energy: -132.147915 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -634.825917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.825917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.045936 (E_RNA) where: Base-Base interactions energy: -472.939 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.075 local terms energy: -162.032022 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.471 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -636.915639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.915639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.341992 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -181.392 Base-Backbone interact. energy: -0.001 local terms energy: -164.585654 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.852 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -631.482099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.482099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.660286 (E_RNA) where: Base-Base interactions energy: -466.035 where: short stacking energy: -179.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.624661 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -612.111709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218464 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.003 local terms energy: -156.832338 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -618.345514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.781199 (E_RNA) where: Base-Base interactions energy: -458.427 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.053 local terms energy: -160.301365 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -595.962597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451748 (E_RNA) where: Base-Base interactions energy: -448.780 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.131 local terms energy: -147.540260 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -543.423918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645045 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.458 local terms energy: -133.036717 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -543.713052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380768 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.369 local terms energy: -126.582286 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -542.210442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.436407 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -152.817 Base-Backbone interact. energy: -1.251 local terms energy: -140.549759 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -514.719196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.719196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813684 (E_RNA) where: Base-Base interactions energy: -392.268 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.211 local terms energy: -124.334664 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 2.094 (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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -645.380142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.380142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.678504 (E_RNA) where: Base-Base interactions energy: -475.057 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.003 local terms energy: -170.618710 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -49.230 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -636.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.919223 (E_RNA) where: Base-Base interactions energy: -468.705 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.214 local terms energy: -168.000678 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.877 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: 271 Temperature: 1.000000 Total energy: -618.628898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.809754 (E_RNA) where: Base-Base interactions energy: -457.569 where: short stacking energy: -175.961 Base-Backbone interact. energy: -1.161 local terms energy: -160.079092 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -619.652693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.727681 (E_RNA) where: Base-Base interactions energy: -461.068 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.049 local terms energy: -158.610758 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -617.363675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.577114 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.283 local terms energy: -155.510310 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.575 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -608.998652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.165042 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.575 local terms energy: -158.013193 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -543.885361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831518 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -154.540 Base-Backbone interact. energy: 14.444 local terms energy: -144.314167 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -551.459206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911421 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.562 local terms energy: -121.958830 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -529.630922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.630922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241057 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -145.181 Base-Backbone interact. energy: 1.581 local terms energy: -134.208717 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.875 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -515.225865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.225865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.197039 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -141.942 Base-Backbone interact. energy: 2.432 local terms energy: -119.901680 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -638.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.311598 (E_RNA) where: Base-Base interactions energy: -469.909 where: short stacking energy: -179.917 Base-Backbone interact. energy: -0.172 local terms energy: -168.229769 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -630.968397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.968397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.038274 (E_RNA) where: Base-Base interactions energy: -466.927 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.371 local terms energy: -163.740646 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -615.110653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.166254 (E_RNA) where: Base-Base interactions energy: -466.431 where: short stacking energy: -179.099 Base-Backbone interact. energy: -0.107 local terms energy: -148.627734 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -621.692709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.692709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.976934 (E_RNA) where: Base-Base interactions energy: -460.679 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.007 local terms energy: -161.290481 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -612.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.536888 (E_RNA) where: Base-Base interactions energy: -455.379 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.444 local terms energy: -156.714519 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.218 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -612.782900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.782900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.943863 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.075 local terms energy: -165.526680 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.007 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -552.896518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903083 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -153.058 Base-Backbone interact. energy: 0.444 local terms energy: -139.565540 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -546.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.638987 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -150.255 Base-Backbone interact. energy: 0.465 local terms energy: -132.513153 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -546.450428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383559 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.525 local terms energy: -121.992979 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -521.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633855 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.407 local terms energy: -125.759344 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -636.449271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.449271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.638297 (E_RNA) where: Base-Base interactions energy: -478.477 where: short stacking energy: -182.335 Base-Backbone interact. energy: -0.157 local terms energy: -158.802709 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -637.749529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.749529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.903005 (E_RNA) where: Base-Base interactions energy: -469.124 where: short stacking energy: -182.154 Base-Backbone interact. energy: -0.575 local terms energy: -168.204368 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.636 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -619.158826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.158826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267981 (E_RNA) where: Base-Base interactions energy: -461.005 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.011 local terms energy: -161.358265 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -618.571016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.571016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867566 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.030 local terms energy: -156.385499 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -604.271876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.271876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911433 (E_RNA) where: Base-Base interactions energy: -458.829 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.002 local terms energy: -146.079955 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -557.161693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862729 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -153.863 Base-Backbone interact. energy: 5.218 local terms energy: -149.267134 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.142 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -601.344991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.603124 (E_RNA) where: Base-Base interactions energy: -451.223 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.042 local terms energy: -150.338536 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -45.552 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.595785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381960 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.990 local terms energy: -138.886179 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -553.629145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.146333 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -146.875 Base-Backbone interact. energy: 0.776 local terms energy: -141.705423 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -498.009119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.009119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871368 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.138 local terms energy: -125.253666 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -642.801780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.801780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.003150 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.239 local terms energy: -169.300914 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.919 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -629.024481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.024481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.149856 (E_RNA) where: Base-Base interactions energy: -466.397 where: short stacking energy: -183.677 Base-Backbone interact. energy: -0.080 local terms energy: -162.672856 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.795 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: 274 Temperature: 1.000000 Total energy: -636.634234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.634234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.228160 (E_RNA) where: Base-Base interactions energy: -468.657 where: short stacking energy: -181.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.570973 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -619.735923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.735923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.013559 (E_RNA) where: Base-Base interactions energy: -465.057 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.281 local terms energy: -155.734127 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -615.676319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.676319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.014609 (E_RNA) where: Base-Base interactions energy: -465.201 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.165 local terms energy: -150.648767 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -554.283251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907320 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -143.788 Base-Backbone interact. energy: -1.083 local terms energy: -148.757316 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -553.948748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759681 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.257 local terms energy: -146.988749 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 4.811 (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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -593.058860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849434 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.240 local terms energy: -157.190421 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.050 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -539.714976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.714976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.364626 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -156.047 Base-Backbone interact. energy: 5.199 local terms energy: -133.144782 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -508.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.766191 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -142.327 Base-Backbone interact. energy: 1.836 local terms energy: -117.070231 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -35.355 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -648.289199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.289199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672554 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.001 local terms energy: -171.297236 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -51.550 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -631.214374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.214374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.317482 (E_RNA) where: Base-Base interactions energy: -473.258 where: short stacking energy: -179.808 Base-Backbone interact. energy: -0.580 local terms energy: -157.479036 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -617.926832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.075280 (E_RNA) where: Base-Base interactions energy: -461.800 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.007 local terms energy: -158.169974 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -604.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782953 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.004 local terms energy: -159.577262 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -615.978596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.978596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.142285 (E_RNA) where: Base-Base interactions energy: -471.293 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.003 local terms energy: -144.845669 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.783 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: 275 Temperature: 1.150000 Total energy: -555.489135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036849 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.661 local terms energy: -140.793749 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 3.548 (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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -550.723182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.292548 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.345 local terms energy: -141.127066 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -535.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955078 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.401 local terms energy: -137.270656 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -580.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166055 (E_RNA) where: Base-Base interactions energy: -444.494 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.002 local terms energy: -136.670366 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.380 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -508.143793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.731602 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -146.164 Base-Backbone interact. energy: 3.995 local terms energy: -121.160298 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -633.461344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.676547 (E_RNA) where: Base-Base interactions energy: -461.935 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.574 local terms energy: -171.167527 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.276 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -644.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.984778 (E_RNA) where: Base-Base interactions energy: -474.602 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.124 local terms energy: -170.258741 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -621.611522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.611522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.941123 (E_RNA) where: Base-Base interactions energy: -461.724 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.446 local terms energy: -159.771637 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -619.140690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.140690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.424939 (E_RNA) where: Base-Base interactions energy: -458.303 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.088 local terms energy: -161.033519 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -615.438145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.438145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743654 (E_RNA) where: Base-Base interactions energy: -457.016 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.725 local terms energy: -158.002610 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -557.845147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651158 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -167.322 Base-Backbone interact. energy: 4.706 local terms energy: -139.688654 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -558.605048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467364 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -157.595 Base-Backbone interact. energy: 1.583 local terms energy: -142.710280 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -542.894571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226360 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.686 local terms energy: -129.486193 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -585.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624244 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.002 local terms energy: -148.479619 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -511.147776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.147776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.683928 (E_RNA) where: Base-Base interactions energy: -384.160 where: short stacking energy: -147.024 Base-Backbone interact. energy: 0.049 local terms energy: -130.572979 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -641.538964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.538964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.830626 (E_RNA) where: Base-Base interactions energy: -472.389 where: short stacking energy: -184.590 Base-Backbone interact. energy: -0.242 local terms energy: -169.199417 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -634.740580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.740580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.938460 (E_RNA) where: Base-Base interactions energy: -470.483 where: short stacking energy: -178.295 Base-Backbone interact. energy: -0.001 local terms energy: -164.454511 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -626.798256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.798256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.162374 (E_RNA) where: Base-Base interactions energy: -469.618 where: short stacking energy: -181.077 Base-Backbone interact. energy: -0.000 local terms energy: -157.544254 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -48.946 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -618.525243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.525243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.652106 (E_RNA) where: Base-Base interactions energy: -460.058 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.592781 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.867 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -620.956423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.956423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.392462 (E_RNA) where: Base-Base interactions energy: -464.733 where: short stacking energy: -179.183 Base-Backbone interact. energy: -0.309 local terms energy: -156.350497 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.676552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822768 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -160.855 Base-Backbone interact. energy: 6.800 local terms energy: -142.688687 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -554.383042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.383042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.888242 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.791 local terms energy: -143.966891 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -581.741704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144414 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.215 local terms energy: -140.491690 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -523.810461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.810461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016001 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.808 local terms energy: -133.737833 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.178 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -502.692195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.692195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.919675 (E_RNA) where: Base-Base interactions energy: -383.406 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.031 local terms energy: -125.482752 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -643.281463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.281463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.441286 (E_RNA) where: Base-Base interactions energy: -478.311 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.001 local terms energy: -165.129610 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.925 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -629.554733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.554733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.819627 (E_RNA) where: Base-Base interactions energy: -460.593 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.332 local terms energy: -168.894761 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.728 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -620.512918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.932753 (E_RNA) where: Base-Base interactions energy: -462.378 where: short stacking energy: -177.573 Base-Backbone interact. energy: -0.002 local terms energy: -158.560388 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -616.657173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.657173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.775024 (E_RNA) where: Base-Base interactions energy: -465.959 where: short stacking energy: -178.675 Base-Backbone interact. energy: -0.042 local terms energy: -150.773410 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -48.989 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -619.525432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.692343 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.003 local terms energy: -160.746530 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.384 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -567.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233690 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -160.173 Base-Backbone interact. energy: 2.299 local terms energy: -144.431003 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -587.645237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008727 (E_RNA) where: Base-Base interactions energy: -442.450 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.006 local terms energy: -145.552982 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.182 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: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -538.108532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388105 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -145.371 Base-Backbone interact. energy: -0.866 local terms energy: -127.384487 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -508.699990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.699990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.722177 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -144.805 Base-Backbone interact. energy: 0.901 local terms energy: -115.894823 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -514.089653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.089653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.316594 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -146.243 Base-Backbone interact. energy: 0.395 local terms energy: -121.042993 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -642.315663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.315663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.433368 (E_RNA) where: Base-Base interactions energy: -477.275 where: short stacking energy: -182.616 Base-Backbone interact. energy: -0.083 local terms energy: -165.075161 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.400 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: 279 Temperature: 0.950000 Total energy: -639.701223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.701223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.745852 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -184.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.387289 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.434 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -622.004816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.004816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.149162 (E_RNA) where: Base-Base interactions energy: -476.029 where: short stacking energy: -185.321 Base-Backbone interact. energy: -0.008 local terms energy: -146.609587 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -620.293568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.293568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605832 (E_RNA) where: Base-Base interactions energy: -469.003 where: short stacking energy: -179.871 Base-Backbone interact. energy: -0.017 local terms energy: -151.586125 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -50.808 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -620.833332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.833332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916557 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.043 local terms energy: -155.506438 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.498 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -590.126527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387006 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.009 local terms energy: -143.679345 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -565.891255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401420 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -163.026 Base-Backbone interact. energy: 1.111 local terms energy: -128.331796 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -541.187612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851239 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -153.671 Base-Backbone interact. energy: 3.701 local terms energy: -146.106385 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -535.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521817 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.253 local terms energy: -134.637411 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -512.886567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.958695 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -152.010 Base-Backbone interact. energy: 0.446 local terms energy: -119.315813 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.295 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -636.187039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.187039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.390789 (E_RNA) where: Base-Base interactions energy: -473.207 where: short stacking energy: -181.178 Base-Backbone interact. energy: -0.004 local terms energy: -163.180096 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -637.931764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.191717 (E_RNA) where: Base-Base interactions energy: -471.591 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.286 local terms energy: -166.314762 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.108 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -634.256704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.256704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.485476 (E_RNA) where: Base-Base interactions energy: -462.980 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.000 local terms energy: -171.504991 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -53.544 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -634.870817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.870817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.988519 (E_RNA) where: Base-Base interactions energy: -469.810 where: short stacking energy: -179.003 Base-Backbone interact. energy: -0.043 local terms energy: -165.135663 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.583 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -600.112276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757425 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.000 local terms energy: -152.734107 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -611.244274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.244274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.319101 (E_RNA) where: Base-Base interactions energy: -460.677 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.240 local terms energy: -150.401937 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -571.106245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568711 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -157.572 Base-Backbone interact. energy: 0.321 local terms energy: -141.052621 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -523.951390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.516958 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.300 local terms energy: -132.026833 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -39.038 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -533.593592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.593592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257240 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -148.165 Base-Backbone interact. energy: -1.324 local terms energy: -131.632756 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -504.692466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.692466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.125210 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -145.257 Base-Backbone interact. energy: 0.895 local terms energy: -113.103984 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -37.586 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -646.765213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.765213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.016267 (E_RNA) where: Base-Base interactions energy: -475.381 where: short stacking energy: -184.818 Base-Backbone interact. energy: -0.001 local terms energy: -173.201748 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.251 (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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -637.974090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.974090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.111337 (E_RNA) where: Base-Base interactions energy: -469.341 where: short stacking energy: -179.810 Base-Backbone interact. energy: -0.239 local terms energy: -168.531586 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -625.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.641736 (E_RNA) where: Base-Base interactions energy: -461.348 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.596 local terms energy: -163.697416 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -619.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.761309 (E_RNA) where: Base-Base interactions energy: -463.014 where: short stacking energy: -177.307 Base-Backbone interact. energy: -0.247 local terms energy: -156.548085 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -596.914031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144213 (E_RNA) where: Base-Base interactions energy: -454.750 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.124 local terms energy: -142.269508 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -609.279935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.279935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.495623 (E_RNA) where: Base-Base interactions energy: -464.062 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.000 local terms energy: -145.433356 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -558.421068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384592 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.964 local terms energy: -133.444092 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -544.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610339 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.318 local terms energy: -135.582721 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -526.875291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355048 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -152.501 Base-Backbone interact. energy: 2.941 local terms energy: -130.132235 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -507.702365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.702365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.185294 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.919 local terms energy: -126.116190 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -654.318241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.318241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.469176 (E_RNA) where: Base-Base interactions energy: -478.386 where: short stacking energy: -185.761 Base-Backbone interact. energy: -0.001 local terms energy: -176.081752 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -52.598 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -631.872167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.872167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.048557 (E_RNA) where: Base-Base interactions energy: -462.381 where: short stacking energy: -179.747 Base-Backbone interact. energy: -0.001 local terms energy: -169.666996 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.245 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -625.631495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.631495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.775036 (E_RNA) where: Base-Base interactions energy: -461.034 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.198 local terms energy: -164.581696 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -611.366491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.366491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.639957 (E_RNA) where: Base-Base interactions energy: -455.476 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.002 local terms energy: -156.162749 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.927 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: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -601.942272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590634 (E_RNA) where: Base-Base interactions energy: -456.430 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.592 local terms energy: -145.568539 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -599.734919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828431 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.308 local terms energy: -159.460524 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -556.825551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.825551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220912 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -169.211 Base-Backbone interact. energy: 0.883 local terms energy: -116.504437 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -545.709346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.333270 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.429 local terms energy: -137.102302 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.551 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -546.218314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667904 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.157 local terms energy: -132.185831 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -511.519730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.314097 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -141.524 Base-Backbone interact. energy: 0.837 local terms energy: -117.522589 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -643.563587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.563587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.133224 (E_RNA) where: Base-Base interactions energy: -472.763 where: short stacking energy: -182.393 Base-Backbone interact. energy: -0.001 local terms energy: -171.369824 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.795 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -633.327650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.327650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.528958 (E_RNA) where: Base-Base interactions energy: -470.376 where: short stacking energy: -179.633 Base-Backbone interact. energy: -0.001 local terms energy: -163.960941 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -627.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.973600 (E_RNA) where: Base-Base interactions energy: -466.165 where: short stacking energy: -179.457 Base-Backbone interact. energy: -0.002 local terms energy: -161.806879 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.865 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -617.431140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.431140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.635033 (E_RNA) where: Base-Base interactions energy: -464.363 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.592 local terms energy: -152.679763 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.250 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -604.856996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.019379 (E_RNA) where: Base-Base interactions energy: -457.403 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.197 local terms energy: -147.419440 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -552.314899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.314899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914853 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -156.950 Base-Backbone interact. energy: 3.577 local terms energy: -135.759654 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -597.118878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548738 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.002 local terms energy: -151.104094 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.163 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -547.304067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626547 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -161.811 Base-Backbone interact. energy: 0.715 local terms energy: -135.959499 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -35.456 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -517.224708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355036 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -145.948 Base-Backbone interact. energy: 1.678 local terms energy: -123.396730 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -37.973 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -510.390048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.390048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.848343 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -146.165 Base-Backbone interact. energy: 1.873 local terms energy: -121.008327 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -644.569562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.569562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.842026 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -181.154 Base-Backbone interact. energy: -0.001 local terms energy: -165.396384 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -641.051070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.051070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.186753 (E_RNA) where: Base-Base interactions energy: -468.717 where: short stacking energy: -181.576 Base-Backbone interact. energy: -0.001 local terms energy: -172.936160 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -625.430343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.430343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.997462 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -180.076 Base-Backbone interact. energy: -0.240 local terms energy: -162.769991 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -620.436926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.436926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.486209 (E_RNA) where: Base-Base interactions energy: -465.655 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.008 local terms energy: -154.822932 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.764994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.764994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405294 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -164.613 Base-Backbone interact. energy: 3.463 local terms energy: -152.142888 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -594.097410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291515 (E_RNA) where: Base-Base interactions energy: -452.668 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.212 local terms energy: -141.411649 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -605.619905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761117 (E_RNA) where: Base-Base interactions energy: -449.894 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.631 local terms energy: -155.236509 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -539.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002508 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.260 local terms energy: -138.510754 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -39.272 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -529.497528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995437 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.452 local terms energy: -132.634192 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -501.459673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795726 (E_RNA) where: Base-Base interactions energy: -382.825 where: short stacking energy: -140.461 Base-Backbone interact. energy: 0.683 local terms energy: -120.654215 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -38.167 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: 285 Temperature: 0.900000 Total energy: -640.525955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.568972 (E_RNA) where: Base-Base interactions energy: -477.975 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.593269 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -635.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.069431 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -182.238 Base-Backbone interact. energy: -0.001 local terms energy: -163.034859 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -624.349923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.349923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.614010 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.001 local terms energy: -152.978187 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.150 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -622.465341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.465341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.979226 (E_RNA) where: Base-Base interactions energy: -458.398 where: short stacking energy: -179.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.580722 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -595.656952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732900 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -168.596 Base-Backbone interact. energy: 1.274 local terms energy: -149.001145 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -609.948005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017854 (E_RNA) where: Base-Base interactions energy: -466.462 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.293 local terms energy: -143.263274 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -49.388 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -598.864533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743086 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.579037 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -521.943498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436827 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.396 local terms energy: -124.638241 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -542.313216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533714 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -150.162 Base-Backbone interact. energy: 0.706 local terms energy: -127.214915 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -40.810 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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -519.018889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092806 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -143.375 Base-Backbone interact. energy: 1.805 local terms energy: -127.374092 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -642.362420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.362420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.594917 (E_RNA) where: Base-Base interactions energy: -474.742 where: short stacking energy: -184.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.852142 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -638.564875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.564875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.762960 (E_RNA) where: Base-Base interactions energy: -477.523 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.001 local terms energy: -161.238599 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -621.149174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.149174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.316510 (E_RNA) where: Base-Base interactions energy: -457.069 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.211 local terms energy: -164.036476 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -614.032244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.032244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.674540 (E_RNA) where: Base-Base interactions energy: -453.517 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.159 local terms energy: -160.998154 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -612.651539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.871825 (E_RNA) where: Base-Base interactions energy: -455.730 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.141285 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.836 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: 286 Temperature: 1.150000 Total energy: -575.961952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.961952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516777 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -165.864 Base-Backbone interact. energy: 0.387 local terms energy: -144.243106 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -40.888 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -601.401024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711121 (E_RNA) where: Base-Base interactions energy: -453.424 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.238 local terms energy: -148.049116 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -532.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443356 (E_RNA) where: Base-Base interactions energy: -408.431 where: short stacking energy: -145.273 Base-Backbone interact. energy: 1.626 local terms energy: -126.638403 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -36.114 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -517.893611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.242610 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -147.732 Base-Backbone interact. energy: -1.104 local terms energy: -131.297187 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -537.311193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.311193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963710 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.820 local terms energy: -133.813230 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -638.990659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.990659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.101416 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -182.073 Base-Backbone interact. energy: -0.000 local terms energy: -166.048567 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.409 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -637.083484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.083484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.489735 (E_RNA) where: Base-Base interactions energy: -469.375 where: short stacking energy: -180.101 Base-Backbone interact. energy: -0.042 local terms energy: -168.072000 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.854 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -626.116560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.116560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.560066 (E_RNA) where: Base-Base interactions energy: -462.753 where: short stacking energy: -176.554 Base-Backbone interact. energy: -0.000 local terms energy: -163.807151 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -615.193778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.193778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.874638 (E_RNA) where: Base-Base interactions energy: -459.045 where: short stacking energy: -178.571 Base-Backbone interact. energy: -0.001 local terms energy: -156.829143 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.296 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -614.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775579 (E_RNA) where: Base-Base interactions energy: -459.245 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.280 local terms energy: -156.420123 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -601.357924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658302 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.003 local terms energy: -159.537695 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.754 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -549.380729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.380729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631989 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -154.097 Base-Backbone interact. energy: -1.877 local terms energy: -128.116729 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.471 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -524.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776863 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -144.206 Base-Backbone interact. energy: 2.307 local terms energy: -125.754036 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -518.516295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.516295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.229945 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -150.038 Base-Backbone interact. energy: 0.656 local terms energy: -118.476782 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -545.410875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475987 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.159 local terms energy: -133.627426 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -634.429620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.429620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.883610 (E_RNA) where: Base-Base interactions energy: -472.320 where: short stacking energy: -180.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.562556 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -641.919906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.048767 (E_RNA) where: Base-Base interactions energy: -473.661 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.042 local terms energy: -168.346247 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.525 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -626.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.591286 (E_RNA) where: Base-Base interactions energy: -462.630 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.279 local terms energy: -163.681802 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -49.655 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: 288 Temperature: 1.050000 Total energy: -617.665085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.665085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.916585 (E_RNA) where: Base-Base interactions energy: -460.421 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.082 local terms energy: -157.413345 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.579 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -611.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235643 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.125 local terms energy: -156.150098 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -606.076789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421404 (E_RNA) where: Base-Base interactions energy: -456.109 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.438 local terms energy: -149.874586 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -549.559698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323138 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -157.952 Base-Backbone interact. energy: -1.922 local terms energy: -140.976597 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -528.350584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.089772 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -146.077 Base-Backbone interact. energy: 3.085 local terms energy: -130.751647 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -543.967962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.967962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990179 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.613 local terms energy: -147.886652 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -511.705701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.705701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279356 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.298 local terms energy: -138.285203 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -629.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.623785 (E_RNA) where: Base-Base interactions energy: -464.005 where: short stacking energy: -178.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.767539 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -627.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.882658 (E_RNA) where: Base-Base interactions energy: -469.182 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.042 local terms energy: -158.658686 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -623.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754351 (E_RNA) where: Base-Base interactions energy: -468.842 where: short stacking energy: -181.988 Base-Backbone interact. energy: -0.004 local terms energy: -154.908048 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -618.767053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.767053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013777 (E_RNA) where: Base-Base interactions energy: -465.834 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.000 local terms energy: -153.529483 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -617.932158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.932158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.029718 (E_RNA) where: Base-Base interactions energy: -465.423 where: short stacking energy: -179.225 Base-Backbone interact. energy: -0.000 local terms energy: -152.606821 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -611.824210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.824210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936723 (E_RNA) where: Base-Base interactions energy: -456.125 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.002 local terms energy: -155.810427 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.847 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -554.902834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331330 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.003 local terms energy: -142.215544 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -560.087413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360333 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.458 local terms energy: -134.697839 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -539.038990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457124 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -158.519 Base-Backbone interact. energy: -1.063 local terms energy: -129.880597 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -513.440367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.440367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002056 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.031 local terms energy: -123.038901 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -647.877718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.877718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.960681 (E_RNA) where: Base-Base interactions energy: -488.347 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.281 local terms energy: -159.332573 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.408 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: 290 Temperature: 0.950000 Total energy: -641.840502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.840502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.893225 (E_RNA) where: Base-Base interactions energy: -472.795 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.001 local terms energy: -169.096906 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -619.063283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.063283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.224494 (E_RNA) where: Base-Base interactions energy: -465.978 where: short stacking energy: -176.938 Base-Backbone interact. energy: -0.213 local terms energy: -153.032898 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -628.794632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894122 (E_RNA) where: Base-Base interactions energy: -476.207 where: short stacking energy: -179.399 Base-Backbone interact. energy: -0.000 local terms energy: -152.686681 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -47.572 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -611.356890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.356890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.845008 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.006 local terms energy: -158.358442 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.488 (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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -608.693746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098301 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -176.928 Base-Backbone interact. energy: -0.051 local terms energy: -149.847436 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -558.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926779 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.824 local terms energy: -138.184744 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -559.092151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889498 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.976 local terms energy: -124.867483 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -501.970328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.970328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.783455 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -142.295 Base-Backbone interact. energy: 0.064 local terms energy: -129.813089 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 5.813 (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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -522.925667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.030797 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -140.517 Base-Backbone interact. energy: 0.674 local terms energy: -138.567068 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -637.608861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.608861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.724841 (E_RNA) where: Base-Base interactions energy: -472.424 where: short stacking energy: -179.377 Base-Backbone interact. energy: -0.652 local terms energy: -164.648827 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -631.291907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.291907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.735111 (E_RNA) where: Base-Base interactions energy: -469.567 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.083 local terms energy: -162.085388 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.129 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -625.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.115786 (E_RNA) where: Base-Base interactions energy: -463.811 where: short stacking energy: -179.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.252845 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -620.187692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.187692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.461002 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.042 local terms energy: -157.521607 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -602.301991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.915413 (E_RNA) where: Base-Base interactions energy: -453.433 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.029 local terms energy: -150.358673 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -611.149159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.149159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.357377 (E_RNA) where: Base-Base interactions energy: -460.963 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.001 local terms energy: -150.393952 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -551.991002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355638 (E_RNA) where: Base-Base interactions energy: -414.536 where: short stacking energy: -151.594 Base-Backbone interact. energy: 2.458 local terms energy: -140.278471 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -40.548 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -530.698418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973482 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -150.057 Base-Backbone interact. energy: 2.702 local terms energy: -126.176560 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -520.893265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.893265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249738 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -145.546 Base-Backbone interact. energy: 3.510 local terms energy: -122.048787 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -529.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.329089 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -150.507 Base-Backbone interact. energy: 4.663 local terms energy: -139.855939 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 4.352 (S_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: -641.234413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.234413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.361697 (E_RNA) where: Base-Base interactions energy: -473.142 where: short stacking energy: -185.400 Base-Backbone interact. energy: -0.008 local terms energy: -168.211800 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -633.304019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.304019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.414434 (E_RNA) where: Base-Base interactions energy: -465.551 where: short stacking energy: -177.098 Base-Backbone interact. energy: -0.020 local terms energy: -167.843109 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -625.613575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.613575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.899431 (E_RNA) where: Base-Base interactions energy: -465.669 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.001 local terms energy: -160.229181 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.853 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -625.227231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.227231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.356508 (E_RNA) where: Base-Base interactions energy: -464.332 where: short stacking energy: -178.413 Base-Backbone interact. energy: -0.001 local terms energy: -161.023428 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -611.663322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.663322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109073 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.158 local terms energy: -159.740687 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -601.335119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679722 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.011 local terms energy: -158.977527 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -558.564860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155206 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -159.959 Base-Backbone interact. energy: 0.124 local terms energy: -132.130638 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.930 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -523.832987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.030031 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -146.747 Base-Backbone interact. energy: 2.190 local terms energy: -113.935027 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -531.261070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.261070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632797 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -151.000 Base-Backbone interact. energy: 0.447 local terms energy: -139.194707 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -539.327284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.879974 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.329 local terms energy: -130.529984 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -641.764894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.764894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.946869 (E_RNA) where: Base-Base interactions energy: -471.985 where: short stacking energy: -180.611 Base-Backbone interact. energy: -0.001 local terms energy: -169.961206 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -51.493 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -633.089970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.089970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.476979 (E_RNA) where: Base-Base interactions energy: -473.824 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.001 local terms energy: -159.651608 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -623.886964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.886964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.109231 (E_RNA) where: Base-Base interactions energy: -467.509 where: short stacking energy: -179.767 Base-Backbone interact. energy: -0.001 local terms energy: -156.599278 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -46.503 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -611.441191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.441191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897855 (E_RNA) where: Base-Base interactions energy: -459.289 where: short stacking energy: -177.426 Base-Backbone interact. energy: -0.008 local terms energy: -152.600600 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.099 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -620.669901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.669901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.015270 (E_RNA) where: Base-Base interactions energy: -463.851 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.001 local terms energy: -157.163789 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.618 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -599.947875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146325 (E_RNA) where: Base-Base interactions energy: -454.406 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.122 local terms energy: -146.983397 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.198 (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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -563.034291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465678 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -156.469 Base-Backbone interact. energy: 3.617 local terms energy: -142.647719 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -552.904790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.693449 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.439 local terms energy: -134.754763 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -521.339378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.637449 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.627 local terms energy: -128.459660 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -531.355930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015668 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.328 local terms energy: -113.952319 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.168 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -642.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.513634 (E_RNA) where: Base-Base interactions energy: -481.566 where: short stacking energy: -182.994 Base-Backbone interact. energy: -0.000 local terms energy: -160.947499 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -625.761412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.761412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287308 (E_RNA) where: Base-Base interactions energy: -466.654 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.632187 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -620.709167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.709167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.836634 (E_RNA) where: Base-Base interactions energy: -464.626 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.001 local terms energy: -156.702238 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -609.134394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.316960 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.015 local terms energy: -148.970942 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -601.027331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208714 (E_RNA) where: Base-Base interactions energy: -465.136 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.002 local terms energy: -137.764703 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -609.819969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.078823 (E_RNA) where: Base-Base interactions energy: -464.080 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.003 local terms energy: -145.995888 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.153 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -565.985103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894314 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -162.714 Base-Backbone interact. energy: 2.358 local terms energy: -147.086552 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -543.882637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.387132 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -151.656 Base-Backbone interact. energy: -1.254 local terms energy: -137.366688 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -539.013298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998196 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.689 local terms energy: -129.798108 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -515.796101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618984 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.463 local terms energy: -111.565183 where: bonds (distance) C4'-P energy: -8.372 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -38.571 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -638.820657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.820657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.951542 (E_RNA) where: Base-Base interactions energy: -478.404 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.547150 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.111 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -633.871102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.871102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.006411 (E_RNA) where: Base-Base interactions energy: -471.969 where: short stacking energy: -179.964 Base-Backbone interact. energy: -0.003 local terms energy: -162.218876 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -621.615887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.615887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711423 (E_RNA) where: Base-Base interactions energy: -463.206 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.001 local terms energy: -158.504712 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -623.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.569018 (E_RNA) where: Base-Base interactions energy: -468.123 where: short stacking energy: -180.469 Base-Backbone interact. energy: -0.008 local terms energy: -156.025319 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -599.578401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750574 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.010 local terms energy: -150.280635 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -573.456650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652570 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.074 local terms energy: -139.022513 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -604.914711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848131 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -179.095 Base-Backbone interact. energy: -0.002 local terms energy: -151.665956 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.866 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -556.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070104 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -155.306 Base-Backbone interact. energy: 0.641 local terms energy: -127.951646 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.723 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -552.565541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.851799 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -156.909 Base-Backbone interact. energy: 2.204 local terms energy: -125.299347 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -37.425 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -524.246004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.271520 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -153.925 Base-Backbone interact. energy: 1.368 local terms energy: -122.044132 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -640.250197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.250197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.487408 (E_RNA) where: Base-Base interactions energy: -477.666 where: short stacking energy: -183.685 Base-Backbone interact. energy: -0.001 local terms energy: -163.486388 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -623.420543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.420543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.924434 (E_RNA) where: Base-Base interactions energy: -463.493 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.001 local terms energy: -160.430548 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -621.917836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.917836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.115341 (E_RNA) where: Base-Base interactions energy: -469.544 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.240 local terms energy: -152.330907 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -45.961 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -617.531122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.531122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.664057 (E_RNA) where: Base-Base interactions energy: -457.999 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.002 local terms energy: -160.700744 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -609.958374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102928 (E_RNA) where: Base-Base interactions energy: -457.814 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.289 local terms energy: -152.000112 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -563.865714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035030 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -158.954 Base-Backbone interact. energy: 0.669 local terms energy: -137.320112 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -593.722128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079779 (E_RNA) where: Base-Base interactions energy: -451.617 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.001 local terms energy: -142.462667 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.789 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -546.755158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.755158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.131469 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.423 local terms energy: -125.484152 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -39.648 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -537.828208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.828208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626817 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -159.415 Base-Backbone interact. energy: 2.508 local terms energy: -122.179048 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -514.030626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.195360 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.361 local terms energy: -125.485890 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -630.659911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.659911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.783244 (E_RNA) where: Base-Base interactions energy: -473.971 where: short stacking energy: -184.904 Base-Backbone interact. energy: -0.000 local terms energy: -157.206715 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -638.550367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.550367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.819256 (E_RNA) where: Base-Base interactions energy: -468.305 where: short stacking energy: -181.130 Base-Backbone interact. energy: -0.242 local terms energy: -170.272098 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.523 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: 297 Temperature: 1.000000 Total energy: -621.532624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.532624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699563 (E_RNA) where: Base-Base interactions energy: -462.254 where: short stacking energy: -178.435 Base-Backbone interact. energy: -0.255 local terms energy: -159.191223 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.882 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -621.824750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.824750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.024397 (E_RNA) where: Base-Base interactions energy: -471.081 where: short stacking energy: -178.616 Base-Backbone interact. energy: 0.204 local terms energy: -151.147739 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -610.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870115 (E_RNA) where: Base-Base interactions energy: -465.696 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.122 local terms energy: -145.088205 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -598.692614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041424 (E_RNA) where: Base-Base interactions energy: -447.545 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.006 local terms energy: -151.490667 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -561.849669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230173 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.874 local terms energy: -142.379867 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -41.455 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: 297 Temperature: 1.250000 Total energy: -543.737365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494063 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -149.931 Base-Backbone interact. energy: 1.057 local terms energy: -131.316090 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -529.656656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117577 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.714 local terms energy: -122.896296 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -511.077699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.077699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964420 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -137.502 Base-Backbone interact. energy: 1.271 local terms energy: -119.970304 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -645.233116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.233116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.280663 (E_RNA) where: Base-Base interactions energy: -471.942 where: short stacking energy: -181.033 Base-Backbone interact. energy: -0.165 local terms energy: -173.173352 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.813 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -637.256540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.256540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.640499 (E_RNA) where: Base-Base interactions energy: -480.002 where: short stacking energy: -184.912 Base-Backbone interact. energy: -0.002 local terms energy: -157.636944 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.007 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -629.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.025941 (E_RNA) where: Base-Base interactions energy: -472.302 where: short stacking energy: -179.556 Base-Backbone interact. energy: -0.288 local terms energy: -157.435984 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -47.255 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -613.924691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.924691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.405821 (E_RNA) where: Base-Base interactions energy: -469.284 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.002 local terms energy: -145.119594 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.998 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -611.120074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.538514 (E_RNA) where: Base-Base interactions energy: -455.842 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.001 local terms energy: -155.695503 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -612.509767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.600420 (E_RNA) where: Base-Base interactions energy: -455.472 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.004 local terms energy: -157.124749 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.596 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -562.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941873 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.044 local terms energy: -128.614826 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -550.276893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169386 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -157.337 Base-Backbone interact. energy: 0.941 local terms energy: -145.621225 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -40.141 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -548.478569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.128430 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -152.575 Base-Backbone interact. energy: 0.175 local terms energy: -137.865669 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -512.948479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863560 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.354 local terms energy: -107.235597 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -639.404999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.404999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.489845 (E_RNA) where: Base-Base interactions energy: -471.333 where: short stacking energy: -179.332 Base-Backbone interact. energy: -0.000 local terms energy: -168.156433 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -630.891392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.891392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243188 (E_RNA) where: Base-Base interactions energy: -463.836 where: short stacking energy: -179.240 Base-Backbone interact. energy: -0.000 local terms energy: -167.407090 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -52.527 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -613.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.452109 (E_RNA) where: Base-Base interactions energy: -460.486 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.054 local terms energy: -152.912879 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.127 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: 299 Temperature: 1.050000 Total energy: -617.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.615073 (E_RNA) where: Base-Base interactions energy: -466.194 where: short stacking energy: -180.781 Base-Backbone interact. energy: -0.001 local terms energy: -151.420608 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -615.154827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.154827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.513317 (E_RNA) where: Base-Base interactions energy: -459.911 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.000 local terms energy: -155.602110 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -615.287650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.287650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050516 (E_RNA) where: Base-Base interactions energy: -461.161 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.124 local terms energy: -154.765251 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -558.134594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509954 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -156.182 Base-Backbone interact. energy: -1.045 local terms energy: -146.105588 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -539.931277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.931277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617382 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.513 local terms energy: -142.281408 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 1.686 (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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -544.779523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131328 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -156.772 Base-Backbone interact. energy: 1.361 local terms energy: -129.965572 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -528.173035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286847 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -147.164 Base-Backbone interact. energy: 0.032 local terms energy: -123.952752 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -639.615556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.615556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.704300 (E_RNA) where: Base-Base interactions energy: -473.902 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.242 local terms energy: -165.560420 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -630.775510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.775510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.959489 (E_RNA) where: Base-Base interactions energy: -466.404 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.006 local terms energy: -164.549866 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.858 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: 300 Temperature: 1.000000 Total energy: -614.307729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.590735 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.212 local terms energy: -154.504363 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.022 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -623.291108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.291108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.619311 (E_RNA) where: Base-Base interactions energy: -466.295 where: short stacking energy: -180.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.323311 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -615.643454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.643454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.940580 (E_RNA) where: Base-Base interactions energy: -465.667 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.271917 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -611.121388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.363533 (E_RNA) where: Base-Base interactions energy: -454.986 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.160 local terms energy: -156.216742 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.745 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: 300 Temperature: 1.200000 Total energy: -563.298139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.476501 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.719 local terms energy: -129.798563 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -548.566335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.188832 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.981 local terms energy: -128.390158 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -534.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253605 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -157.719 Base-Backbone interact. energy: 4.129 local terms energy: -123.004596 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -504.984209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.277418 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -135.372 Base-Backbone interact. energy: 0.486 local terms energy: -128.642822 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -38.732 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -642.478529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.478529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.539958 (E_RNA) where: Base-Base interactions energy: -475.013 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.001 local terms energy: -167.526029 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -623.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.196502 (E_RNA) where: Base-Base interactions energy: -472.923 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.008 local terms energy: -151.398759 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -638.767670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.767670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.063560 (E_RNA) where: Base-Base interactions energy: -473.892 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.042 local terms energy: -165.129413 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.764 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -619.435713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.435713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.061962 (E_RNA) where: Base-Base interactions energy: -469.677 where: short stacking energy: -180.648 Base-Backbone interact. energy: 2.382 local terms energy: -152.956679 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -603.760344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.862691 (E_RNA) where: Base-Base interactions energy: -455.274 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.000 local terms energy: -151.935416 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -556.409327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.409327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652263 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -158.356 Base-Backbone interact. energy: 2.727 local terms energy: -143.361369 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -604.194469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590988 (E_RNA) where: Base-Base interactions energy: -444.898 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.163 local terms energy: -159.529776 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -47.166 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -544.547515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197405 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -153.258 Base-Backbone interact. energy: 2.039 local terms energy: -132.749525 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -519.346041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.346041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896976 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.344 local terms energy: -128.082350 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -504.323047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913725 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -145.632 Base-Backbone interact. energy: 2.703 local terms energy: -116.534125 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -643.515800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.515800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.942672 (E_RNA) where: Base-Base interactions energy: -483.739 where: short stacking energy: -184.382 Base-Backbone interact. energy: -0.000 local terms energy: -160.203586 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.371 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -619.246288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.246288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635263 (E_RNA) where: Base-Base interactions energy: -465.539 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.044 local terms energy: -154.051905 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -626.501198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.501198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.687755 (E_RNA) where: Base-Base interactions energy: -464.423 where: short stacking energy: -177.144 Base-Backbone interact. energy: -0.310 local terms energy: -161.954201 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.891 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -613.650710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.650710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126548 (E_RNA) where: Base-Base interactions energy: -449.689 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.135 local terms energy: -164.302534 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -609.621065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792795 (E_RNA) where: Base-Base interactions energy: -464.512 where: short stacking energy: -177.510 Base-Backbone interact. energy: -0.002 local terms energy: -145.719741 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -562.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739835 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.778 local terms energy: -132.367428 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -603.251232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588054 (E_RNA) where: Base-Base interactions energy: -447.455 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.004 local terms energy: -156.129789 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.398 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.793520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924966 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -151.634 Base-Backbone interact. energy: 0.552 local terms energy: -141.717031 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.264 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -521.240203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165134 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -149.150 Base-Backbone interact. energy: -1.359 local terms energy: -113.679489 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -478.360698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.360698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.454670 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -130.827 Base-Backbone interact. energy: 0.666 local terms energy: -122.866643 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -635.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.266610 (E_RNA) where: Base-Base interactions energy: -468.720 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.048 local terms energy: -166.498789 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -631.619233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.619233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.852056 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.000 local terms energy: -161.145047 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.421 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -624.740390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.740390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.816457 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -180.591 Base-Backbone interact. energy: -0.001 local terms energy: -157.416806 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.112 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -613.488553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.854747 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.001 local terms energy: -160.889114 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.466 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -617.071910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.071910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.202595 (E_RNA) where: Base-Base interactions energy: -457.188 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.198 local terms energy: -159.816533 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -48.587 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -616.195346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.195346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.274436 (E_RNA) where: Base-Base interactions energy: -461.151 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.001 local terms energy: -155.123170 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -584.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215298 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -165.428 Base-Backbone interact. energy: 0.738 local terms energy: -156.349605 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -545.886141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491942 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -158.455 Base-Backbone interact. energy: 1.538 local terms energy: -128.675708 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -540.782520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884154 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -154.440 Base-Backbone interact. energy: 0.442 local terms energy: -134.548363 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -503.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.068804 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.281 local terms energy: -126.110714 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -640.751437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.751437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.974286 (E_RNA) where: Base-Base interactions energy: -476.693 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.007 local terms energy: -164.274675 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -627.698738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.698738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.820025 (E_RNA) where: Base-Base interactions energy: -463.791 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.003 local terms energy: -164.026060 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.004 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -631.918361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.918361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.194418 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -180.869 Base-Backbone interact. energy: -0.290 local terms energy: -162.634141 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -617.344848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.344848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401190 (E_RNA) where: Base-Base interactions energy: -457.511 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.002 local terms energy: -159.888185 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.789 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -614.119279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.119279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.148867 (E_RNA) where: Base-Base interactions energy: -456.909 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.004 local terms energy: -157.236458 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -605.172676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575614 (E_RNA) where: Base-Base interactions energy: -453.066 where: short stacking energy: -177.286 Base-Backbone interact. energy: -0.003 local terms energy: -152.506570 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.887014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080211 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -163.322 Base-Backbone interact. energy: 3.765 local terms energy: -128.676664 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.495 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -565.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906518 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -162.519 Base-Backbone interact. energy: 2.287 local terms energy: -138.474278 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -540.076603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.076603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.571487 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.469 local terms energy: -132.106950 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -493.584087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488531 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -142.072 Base-Backbone interact. energy: 1.272 local terms energy: -131.242314 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 6.904 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -639.330284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.330284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628483 (E_RNA) where: Base-Base interactions energy: -472.609 where: short stacking energy: -179.467 Base-Backbone interact. energy: -0.008 local terms energy: -167.011503 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.551 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -629.824907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.824907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.917482 (E_RNA) where: Base-Base interactions energy: -465.765 where: short stacking energy: -177.901 Base-Backbone interact. energy: -0.003 local terms energy: -164.148833 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -625.605211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.605211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703710 (E_RNA) where: Base-Base interactions energy: -465.198 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.001 local terms energy: -160.504527 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -630.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.546076 (E_RNA) where: Base-Base interactions energy: -471.453 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.091994 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -602.655974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390985 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.002 local terms energy: -153.915231 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -615.019875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.019875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.285854 (E_RNA) where: Base-Base interactions energy: -467.562 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.001 local terms energy: -150.123743 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -556.001768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.001768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540364 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -158.198 Base-Backbone interact. energy: 1.559 local terms energy: -135.157387 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.329912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.288595 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -148.826 Base-Backbone interact. energy: 2.234 local terms energy: -127.316631 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -530.385781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.385781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.271576 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.176 local terms energy: -139.320970 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.515423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.515423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.066086 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.423 local terms energy: -118.522087 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 9.551 (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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -638.172917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.172917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.426175 (E_RNA) where: Base-Base interactions energy: -470.520 where: short stacking energy: -177.148 Base-Backbone interact. energy: -0.010 local terms energy: -167.896515 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.130 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -629.109399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.109399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.425060 (E_RNA) where: Base-Base interactions energy: -471.060 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.017 local terms energy: -158.348478 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.522 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -626.544085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.544085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.709676 (E_RNA) where: Base-Base interactions energy: -463.363 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.281 local terms energy: -163.065762 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -619.448129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.448129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.968961 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.002 local terms energy: -168.565071 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -610.262711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.262711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635249 (E_RNA) where: Base-Base interactions energy: -457.334 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.157 local terms energy: -153.144945 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -610.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417517 (E_RNA) where: Base-Base interactions energy: -460.170 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.002 local terms energy: -150.245142 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.226 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -558.537269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964223 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -154.605 Base-Backbone interact. energy: 1.138 local terms energy: -134.134651 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.456 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -554.028708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675030 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -156.413 Base-Backbone interact. energy: -1.855 local terms energy: -134.758624 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -514.880279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.880279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.815149 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -136.829 Base-Backbone interact. energy: -1.168 local terms energy: -129.106676 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -523.482056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.482056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849872 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -145.334 Base-Backbone interact. energy: 0.449 local terms energy: -126.511062 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -643.703365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.703365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.804548 (E_RNA) where: Base-Base interactions energy: -470.298 where: short stacking energy: -181.498 Base-Backbone interact. energy: -0.000 local terms energy: -173.926913 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -628.946199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.946199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.111975 (E_RNA) where: Base-Base interactions energy: -468.438 where: short stacking energy: -177.900 Base-Backbone interact. energy: -0.004 local terms energy: -160.704776 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -615.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.227933 (E_RNA) where: Base-Base interactions energy: -459.321 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.079 local terms energy: -156.828109 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.720 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: 307 Temperature: 1.050000 Total energy: -612.769666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.769666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.874850 (E_RNA) where: Base-Base interactions energy: -462.926 where: short stacking energy: -177.909 Base-Backbone interact. energy: -0.003 local terms energy: -150.709913 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -614.179548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.179548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.771105 (E_RNA) where: Base-Base interactions energy: -460.839 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.281 local terms energy: -153.650983 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -612.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.786867 (E_RNA) where: Base-Base interactions energy: -459.216 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.213 local terms energy: -153.358428 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -553.409886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932677 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -161.757 Base-Backbone interact. energy: 4.369 local terms energy: -132.911440 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -38.978 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -525.292745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.472122 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -150.126 Base-Backbone interact. energy: -1.244 local terms energy: -136.500334 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -40.553 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -547.889353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.932028 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -153.076 Base-Backbone interact. energy: 2.141 local terms energy: -147.198822 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -527.144412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339930 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -153.320 Base-Backbone interact. energy: -1.373 local terms energy: -133.907242 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -641.673580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.673580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.942509 (E_RNA) where: Base-Base interactions energy: -478.264 where: short stacking energy: -184.513 Base-Backbone interact. energy: -0.042 local terms energy: -163.636528 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -631.737908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.737908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.983728 (E_RNA) where: Base-Base interactions energy: -465.675 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.576 local terms energy: -165.733505 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -610.960780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.960780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.210974 (E_RNA) where: Base-Base interactions energy: -463.602 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.001 local terms energy: -147.607424 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -612.802292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.802292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.834489 (E_RNA) where: Base-Base interactions energy: -456.180 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.013 local terms energy: -156.641085 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -618.487867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.487867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.532370 (E_RNA) where: Base-Base interactions energy: -459.820 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.001 local terms energy: -158.711784 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -600.091717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468160 (E_RNA) where: Base-Base interactions energy: -455.722 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -144.744561 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -564.024729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043573 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -157.086 Base-Backbone interact. energy: 2.516 local terms energy: -139.441160 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -526.540916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.172116 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.235 local terms energy: -121.022198 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -546.779130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977601 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -156.032 Base-Backbone interact. energy: 1.606 local terms energy: -131.627021 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -525.838647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.838647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368406 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.102 local terms energy: -129.099852 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -643.142131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.142131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.277091 (E_RNA) where: Base-Base interactions energy: -475.063 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.001 local terms energy: -168.916453 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -636.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.589061 (E_RNA) where: Base-Base interactions energy: -472.167 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.123 local terms energy: -164.325891 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -630.008375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.008375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.274030 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -178.803 Base-Backbone interact. energy: -0.587 local terms energy: -161.269592 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.414 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -616.505102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883576 (E_RNA) where: Base-Base interactions energy: -452.306 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.607 local terms energy: -163.970146 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -616.998967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.998967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.240410 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.146 local terms energy: -160.598930 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -49.014 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -563.804140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029024 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -159.703 Base-Backbone interact. energy: 2.136 local terms energy: -134.464469 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -595.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.027736 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -143.412853 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -559.351967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827354 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -161.438 Base-Backbone interact. energy: 1.131 local terms energy: -133.297348 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -510.399315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.399315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493531 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.316 local terms energy: -131.252095 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -532.674827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.674827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720787 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -160.053 Base-Backbone interact. energy: 1.927 local terms energy: -121.615828 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -637.555356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.555356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.811688 (E_RNA) where: Base-Base interactions energy: -472.762 where: short stacking energy: -179.413 Base-Backbone interact. energy: -0.045 local terms energy: -167.884282 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -632.491420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.491420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.961793 (E_RNA) where: Base-Base interactions energy: -471.787 where: short stacking energy: -180.457 Base-Backbone interact. energy: -0.000 local terms energy: -161.174662 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.160 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -630.450760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.450760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.702630 (E_RNA) where: Base-Base interactions energy: -463.265 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.211 local terms energy: -167.226053 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -624.326441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.440926 (E_RNA) where: Base-Base interactions energy: -459.865 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.001 local terms energy: -164.575615 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.581 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -602.057019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.227385 (E_RNA) where: Base-Base interactions energy: -455.008 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.051 local terms energy: -147.168549 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -563.652754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.688325 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -160.515 Base-Backbone interact. energy: 2.741 local terms energy: -129.722050 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -42.269 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: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.280238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471461 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -149.103 Base-Backbone interact. energy: 0.370 local terms energy: -139.931289 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -601.769807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886834 (E_RNA) where: Base-Base interactions energy: -454.896 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.004 local terms energy: -147.966050 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -523.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500309 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -148.587 Base-Backbone interact. energy: 0.082 local terms energy: -122.564272 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -498.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829400 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.700 local terms energy: -124.325031 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -639.457476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.457476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.726310 (E_RNA) where: Base-Base interactions energy: -474.112 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.125 local terms energy: -166.076368 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -633.929263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.929263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.309778 (E_RNA) where: Base-Base interactions energy: -469.039 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.123 local terms energy: -165.148275 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -645.474862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.474862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.667476 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -181.922 Base-Backbone interact. energy: -0.292 local terms energy: -171.131260 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -619.391328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.391328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.930432 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.649 local terms energy: -157.709692 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -615.339176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.339176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471097 (E_RNA) where: Base-Base interactions energy: -461.825 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.000 local terms energy: -153.645395 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.731 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -569.107577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752674 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -157.666 Base-Backbone interact. energy: 1.345 local terms energy: -150.458814 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -573.501193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080234 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -158.601 Base-Backbone interact. energy: 0.702 local terms energy: -148.562783 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.799 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -592.520252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639432 (E_RNA) where: Base-Base interactions energy: -443.880 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.004 local terms energy: -149.151227 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -518.851941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.851941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098594 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.155 local terms energy: -121.914366 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -510.403601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.403601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170573 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -145.854 Base-Backbone interact. energy: 0.791 local terms energy: -129.398907 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -643.567781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.567781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.593001 (E_RNA) where: Base-Base interactions energy: -473.986 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.002 local terms energy: -169.605654 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.778 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -627.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.641688 (E_RNA) where: Base-Base interactions energy: -466.786 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.292 local terms energy: -162.092811 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -628.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.481665 (E_RNA) where: Base-Base interactions energy: -456.521 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.002 local terms energy: -171.958869 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -620.114878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.114878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472912 (E_RNA) where: Base-Base interactions energy: -454.230 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.854 local terms energy: -165.389060 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -613.988572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.988572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117650 (E_RNA) where: Base-Base interactions energy: -464.723 where: short stacking energy: -177.994 Base-Backbone interact. energy: -0.042 local terms energy: -149.353146 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -564.935486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.301958 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -160.886 Base-Backbone interact. energy: 1.020 local terms energy: -143.813069 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -43.014 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -574.278729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832459 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -162.030 Base-Backbone interact. energy: -1.248 local terms energy: -141.513968 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -39.916 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -593.170443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632609 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.042 local terms energy: -152.276696 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -519.544138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392517 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.210 local terms energy: -134.529954 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -516.687768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.687768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491114 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.164 local terms energy: -131.206202 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -637.727230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.727230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.799680 (E_RNA) where: Base-Base interactions energy: -472.886 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.042 local terms energy: -164.871326 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -642.130534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.130534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.205305 (E_RNA) where: Base-Base interactions energy: -475.122 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.000 local terms energy: -167.083430 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.508 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: 313 Temperature: 1.000000 Total energy: -619.006483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.006483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.072583 (E_RNA) where: Base-Base interactions energy: -466.293 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.010 local terms energy: -153.777232 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -619.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.106214 (E_RNA) where: Base-Base interactions energy: -466.663 where: short stacking energy: -179.081 Base-Backbone interact. energy: -0.522 local terms energy: -153.754742 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -616.970047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.970047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.249794 (E_RNA) where: Base-Base interactions energy: -460.752 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.003 local terms energy: -156.495651 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -571.909360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.202780 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -161.491 Base-Backbone interact. energy: 0.414 local terms energy: -136.784782 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.558556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727375 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -161.092 Base-Backbone interact. energy: 0.618 local terms energy: -141.850347 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -41.253 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -600.304218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834393 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.001 local terms energy: -158.955199 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.912 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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -503.752758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.752758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906597 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -151.439 Base-Backbone interact. energy: 5.457 local terms energy: -117.537359 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -535.202559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.202559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485204 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.373 local terms energy: -139.497971 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -39.021 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -640.107363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.107363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.463174 (E_RNA) where: Base-Base interactions energy: -473.922 where: short stacking energy: -182.089 Base-Backbone interact. energy: -0.005 local terms energy: -166.535952 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.664 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -632.852189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.852189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.255312 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -185.371 Base-Backbone interact. energy: -0.280 local terms energy: -162.139662 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.109 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -624.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.812549 (E_RNA) where: Base-Base interactions energy: -466.075 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.125 local terms energy: -158.751088 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -609.655066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.655066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902058 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -179.269 Base-Backbone interact. energy: -0.003 local terms energy: -146.887111 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -581.101574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684398 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.649 local terms energy: -149.780111 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -40.354 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: 314 Temperature: 1.150000 Total energy: -612.266566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.347823 (E_RNA) where: Base-Base interactions energy: -469.252 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.044 local terms energy: -143.051775 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -49.218 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -591.444879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998142 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -160.509 Base-Backbone interact. energy: 0.881 local terms energy: -148.470390 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -543.797188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954695 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -152.012 Base-Backbone interact. energy: 3.810 local terms energy: -127.939702 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -540.968445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.685814 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -152.741 Base-Backbone interact. energy: -1.073 local terms energy: -124.372114 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -482.132741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379954 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.270 local terms energy: -121.350196 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -630.099652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.099652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.207051 (E_RNA) where: Base-Base interactions energy: -465.374 where: short stacking energy: -179.423 Base-Backbone interact. energy: -0.001 local terms energy: -166.819511 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -636.003098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.003098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.242239 (E_RNA) where: Base-Base interactions energy: -470.706 where: short stacking energy: -176.734 Base-Backbone interact. energy: -0.156 local terms energy: -165.380045 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -628.712953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.712953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.949927 (E_RNA) where: Base-Base interactions energy: -466.451 where: short stacking energy: -178.304 Base-Backbone interact. energy: -0.000 local terms energy: -162.498671 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -583.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077268 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -163.385 Base-Backbone interact. energy: 0.191 local terms energy: -150.295112 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -39.411 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -607.802436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.802436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057286 (E_RNA) where: Base-Base interactions energy: -460.253 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.595 local terms energy: -147.451987 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -616.818493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.818493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.526626 (E_RNA) where: Base-Base interactions energy: -466.009 where: short stacking energy: -179.388 Base-Backbone interact. energy: -0.002 local terms energy: -151.801813 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -591.308867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696318 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.050 local terms energy: -141.634270 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -553.999236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.319518 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.570 local terms energy: -133.358724 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -39.356 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -543.213402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885855 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -147.537 Base-Backbone interact. energy: 0.365 local terms energy: -132.758808 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -496.510154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941892 (E_RNA) where: Base-Base interactions energy: -380.723 where: short stacking energy: -143.287 Base-Backbone interact. energy: 0.044 local terms energy: -118.280856 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -636.674661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.674661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.877051 (E_RNA) where: Base-Base interactions energy: -470.612 where: short stacking energy: -180.459 Base-Backbone interact. energy: -0.002 local terms energy: -166.263236 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.086 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -630.766950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.000515 (E_RNA) where: Base-Base interactions energy: -467.272 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.002 local terms energy: -163.798910 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -632.230297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.230297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.428759 (E_RNA) where: Base-Base interactions energy: -469.680 where: short stacking energy: -178.621 Base-Backbone interact. energy: -0.123 local terms energy: -162.625196 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -579.790833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139070 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.036 local terms energy: -147.334386 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 1.348 (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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -609.143769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342085 (E_RNA) where: Base-Base interactions energy: -461.915 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.015 local terms energy: -147.412283 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -601.701311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204124 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.001 local terms energy: -153.884985 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.591 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -597.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443876 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.413 local terms energy: -150.551292 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.960 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -544.528316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.528316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.764500 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.026 local terms energy: -132.336424 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -538.171572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672025 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.016 local terms energy: -135.920526 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -510.460404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.697120 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -148.418 Base-Backbone interact. energy: 0.327 local terms energy: -127.537104 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -638.631681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.482610 (E_RNA) where: Base-Base interactions energy: -469.461 where: short stacking energy: -183.469 Base-Backbone interact. energy: -0.127 local terms energy: -169.894735 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -622.765759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.765759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871798 (E_RNA) where: Base-Base interactions energy: -464.154 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.001 local terms energy: -160.016580 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -633.959784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.959784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.043787 (E_RNA) where: Base-Base interactions energy: -466.547 where: short stacking energy: -183.652 Base-Backbone interact. energy: -0.588 local terms energy: -166.908854 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.738 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -612.193886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.193886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482530 (E_RNA) where: Base-Base interactions energy: -459.876 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.004 local terms energy: -153.330876 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.698428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187673 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.563 local terms energy: -142.274739 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -599.715800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.715800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947597 (E_RNA) where: Base-Base interactions energy: -456.798 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.004 local terms energy: -143.145776 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.962 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -582.936813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537473 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.550 local terms energy: -146.513285 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.397 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -552.628431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146153 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -152.593 Base-Backbone interact. energy: 1.108 local terms energy: -131.272476 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -532.645099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.645099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062365 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -152.042 Base-Backbone interact. energy: 0.333 local terms energy: -139.872921 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -472.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.325002 (E_RNA) where: Base-Base interactions energy: -362.613 where: short stacking energy: -134.903 Base-Backbone interact. energy: 1.130 local terms energy: -117.842227 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -644.824202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.824202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.076050 (E_RNA) where: Base-Base interactions energy: -475.196 where: short stacking energy: -177.524 Base-Backbone interact. energy: -0.000 local terms energy: -169.880027 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -630.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.205446 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.183 local terms energy: -162.387034 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -625.737982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.737982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.329768 (E_RNA) where: Base-Base interactions energy: -462.327 where: short stacking energy: -180.348 Base-Backbone interact. energy: -0.021 local terms energy: -163.981512 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.574 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -617.388615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.388615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.672279 (E_RNA) where: Base-Base interactions energy: -467.862 where: short stacking energy: -182.158 Base-Backbone interact. energy: -0.003 local terms energy: -149.806872 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -607.697504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942914 (E_RNA) where: Base-Base interactions energy: -457.930 where: short stacking energy: -172.891 Base-Backbone interact. energy: -1.149 local terms energy: -148.863719 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -590.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950359 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -163.203 Base-Backbone interact. energy: 0.100 local terms energy: -151.409401 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -40.269 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -594.309181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.869545 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.126 local terms energy: -142.412055 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.243 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -546.148494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663771 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -160.756 Base-Backbone interact. energy: 1.084 local terms energy: -118.033554 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -510.758945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.758945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052055 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.419 local terms energy: -129.799188 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -530.798288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.483447 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.996 local terms energy: -128.472643 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 2.685 (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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -643.210876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.210876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.327419 (E_RNA) where: Base-Base interactions energy: -475.905 where: short stacking energy: -179.216 Base-Backbone interact. energy: -0.000 local terms energy: -167.421788 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -621.105027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.105027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.244940 (E_RNA) where: Base-Base interactions energy: -465.140 where: short stacking energy: -172.119 Base-Backbone interact. energy: 0.466 local terms energy: -157.040065 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -624.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.618979 (E_RNA) where: Base-Base interactions energy: -467.535 where: short stacking energy: -181.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.083572 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -613.430923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617008 (E_RNA) where: Base-Base interactions energy: -459.964 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.044 local terms energy: -153.608848 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -615.477717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.477717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.596422 (E_RNA) where: Base-Base interactions energy: -464.752 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.950 local terms energy: -149.893975 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -605.306595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211689 (E_RNA) where: Base-Base interactions energy: -453.386 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.002 local terms energy: -154.468885 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -577.870913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.870913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171972 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -164.935 Base-Backbone interact. energy: 1.913 local terms energy: -134.367316 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -543.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149146 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -146.538 Base-Backbone interact. energy: 0.785 local terms energy: -136.034561 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -514.632980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851287 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.336 local terms energy: -131.649091 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -533.331587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051578 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -156.213 Base-Backbone interact. energy: 2.999 local terms energy: -127.525987 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -640.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.499460 (E_RNA) where: Base-Base interactions energy: -482.881 where: short stacking energy: -184.810 Base-Backbone interact. energy: -0.785 local terms energy: -156.833589 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -631.288404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.288404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.563278 (E_RNA) where: Base-Base interactions energy: -466.104 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.214 local terms energy: -165.245694 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.012 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -626.052924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.052924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.269901 (E_RNA) where: Base-Base interactions energy: -470.353 where: short stacking energy: -182.963 Base-Backbone interact. energy: -0.020 local terms energy: -155.897277 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -623.654665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.654665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.777752 (E_RNA) where: Base-Base interactions energy: -470.919 where: short stacking energy: -175.690 Base-Backbone interact. energy: -0.240 local terms energy: -153.179267 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -613.279105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.279105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.459221 (E_RNA) where: Base-Base interactions energy: -456.789 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.003 local terms energy: -158.220272 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -607.251233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316209 (E_RNA) where: Base-Base interactions energy: -460.424 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.003 local terms energy: -146.889000 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -573.466709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085587 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -160.285 Base-Backbone interact. energy: 0.891 local terms energy: -151.163071 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -556.184756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462807 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -160.665 Base-Backbone interact. energy: 3.176 local terms energy: -127.064627 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -551.384981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591876 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -157.104 Base-Backbone interact. energy: -1.499 local terms energy: -118.798487 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -514.626060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657967 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -145.809 Base-Backbone interact. energy: 0.086 local terms energy: -134.621701 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -640.767214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.767214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.965360 (E_RNA) where: Base-Base interactions energy: -476.642 where: short stacking energy: -182.724 Base-Backbone interact. energy: -0.000 local terms energy: -166.003369 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -629.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.565455 (E_RNA) where: Base-Base interactions energy: -467.503 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.122 local terms energy: -162.939799 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.428 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -634.565013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.565013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.839923 (E_RNA) where: Base-Base interactions energy: -465.400 where: short stacking energy: -181.666 Base-Backbone interact. energy: -0.001 local terms energy: -169.438250 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -620.252510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.252510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.404246 (E_RNA) where: Base-Base interactions energy: -454.971 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.002 local terms energy: -165.705081 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -608.587664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.587664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989902 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.002 local terms energy: -151.122999 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -594.430574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169034 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.321 local terms energy: -151.630568 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -563.908067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.908067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078780 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -163.980 Base-Backbone interact. energy: 2.426 local terms energy: -136.240101 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -557.313747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979969 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.125 local terms energy: -142.332069 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -536.237186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906358 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.464 local terms energy: -124.291368 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -520.010303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634109 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.829 local terms energy: -133.708795 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -642.206049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.319942 (E_RNA) where: Base-Base interactions energy: -470.851 where: short stacking energy: -181.921 Base-Backbone interact. energy: -0.163 local terms energy: -171.915170 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -626.118929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.118929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.241513 (E_RNA) where: Base-Base interactions energy: -464.499 where: short stacking energy: -178.829 Base-Backbone interact. energy: -0.001 local terms energy: -161.741633 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.408 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: 322 Temperature: 1.000000 Total energy: -622.392235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.392235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.778408 (E_RNA) where: Base-Base interactions energy: -463.414 where: short stacking energy: -177.905 Base-Backbone interact. energy: -0.000 local terms energy: -162.578617 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -623.414264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.414264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.560992 (E_RNA) where: Base-Base interactions energy: -468.012 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.068 local terms energy: -155.481400 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -612.947178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184302 (E_RNA) where: Base-Base interactions energy: -461.579 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.001 local terms energy: -151.604415 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -601.400644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427585 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.000 local terms energy: -148.082286 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -48.024 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -547.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012605 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -152.946 Base-Backbone interact. energy: 0.942 local terms energy: -138.203447 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -555.418543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847887 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.877 local terms energy: -136.037762 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -530.967729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.967729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406854 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -146.211 Base-Backbone interact. energy: 1.324 local terms energy: -121.118782 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -501.806042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.905705 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -140.801 Base-Backbone interact. energy: 0.974 local terms energy: -127.576455 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -648.356790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.356790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.461085 (E_RNA) where: Base-Base interactions energy: -484.022 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.001 local terms energy: -164.438729 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -624.114054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.114054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.232351 (E_RNA) where: Base-Base interactions energy: -464.843 where: short stacking energy: -179.850 Base-Backbone interact. energy: -0.043 local terms energy: -160.807712 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -627.587589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.587589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.781308 (E_RNA) where: Base-Base interactions energy: -474.018 where: short stacking energy: -182.907 Base-Backbone interact. energy: -0.211 local terms energy: -153.552160 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -624.775274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.775274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.792499 (E_RNA) where: Base-Base interactions energy: -460.790 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.000 local terms energy: -164.002525 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -612.390023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.390023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.620913 (E_RNA) where: Base-Base interactions energy: -455.465 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.239 local terms energy: -156.917257 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -604.335207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532417 (E_RNA) where: Base-Base interactions energy: -450.827 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.049 local terms energy: -156.851185 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -560.349142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743203 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -157.826 Base-Backbone interact. energy: 0.687 local terms energy: -129.132848 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.315 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: 323 Temperature: 1.250000 Total energy: -550.697240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977185 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -156.918 Base-Backbone interact. energy: 4.181 local terms energy: -139.420836 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -540.719645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.237090 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.326 local terms energy: -115.280924 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -514.183573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079214 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.233 local terms energy: -119.580225 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -640.602168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.602168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.750998 (E_RNA) where: Base-Base interactions energy: -467.869 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.001 local terms energy: -172.881021 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.575 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: 324 Temperature: 0.950000 Total energy: -627.252030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.252030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.353997 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.490 local terms energy: -163.908083 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -628.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.577806 (E_RNA) where: Base-Base interactions energy: -472.841 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.013 local terms energy: -155.723627 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -619.286841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.286841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.414256 (E_RNA) where: Base-Base interactions energy: -467.597 where: short stacking energy: -181.248 Base-Backbone interact. energy: -0.043 local terms energy: -151.773633 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.027 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -608.477317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702506 (E_RNA) where: Base-Base interactions energy: -453.796 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.003 local terms energy: -154.904072 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -608.478248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.478248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.527016 (E_RNA) where: Base-Base interactions energy: -463.011 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.437 local terms energy: -145.079141 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -551.814727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.982861 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.561 local terms energy: -122.540285 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -37.085 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -554.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.828010 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -158.307 Base-Backbone interact. energy: -1.293 local terms energy: -123.665437 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -532.799721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.752478 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -149.701 Base-Backbone interact. energy: 0.372 local terms energy: -134.044381 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -511.020496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018382 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -139.398 Base-Backbone interact. energy: 1.693 local terms energy: -133.835465 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -642.102842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.102842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112957 (E_RNA) where: Base-Base interactions energy: -482.299 where: short stacking energy: -188.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.813224 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -635.303548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.303548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.580821 (E_RNA) where: Base-Base interactions energy: -471.777 where: short stacking energy: -182.882 Base-Backbone interact. energy: -0.001 local terms energy: -163.802446 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.348 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: 325 Temperature: 1.000000 Total energy: -630.966821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.966821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.048057 (E_RNA) where: Base-Base interactions energy: -472.856 where: short stacking energy: -182.283 Base-Backbone interact. energy: -0.041 local terms energy: -158.150518 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -614.563210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.563210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259159 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.001 local terms energy: -158.944484 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.703 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -619.513775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.513775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635560 (E_RNA) where: Base-Base interactions energy: -454.352 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.001 local terms energy: -165.282853 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -609.373076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618137 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.455 local terms energy: -157.515376 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.150 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: 325 Temperature: 1.200000 Total energy: -560.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334253 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -158.031 Base-Backbone interact. energy: -1.887 local terms energy: -140.500938 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -556.814366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671116 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.302 local terms energy: -146.683714 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -537.163794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.163794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235376 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -154.657 Base-Backbone interact. energy: 3.320 local terms energy: -131.322148 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -523.921339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881228 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -146.041 Base-Backbone interact. energy: 1.619 local terms energy: -133.676854 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -40.419 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -648.621614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.621614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.789246 (E_RNA) where: Base-Base interactions energy: -481.716 where: short stacking energy: -184.106 Base-Backbone interact. energy: -0.000 local terms energy: -167.141819 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -631.343531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.343531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.419219 (E_RNA) where: Base-Base interactions energy: -473.991 where: short stacking energy: -181.975 Base-Backbone interact. energy: -0.001 local terms energy: -157.427568 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.489 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -618.518569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.518569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.925102 (E_RNA) where: Base-Base interactions energy: -457.062 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.001 local terms energy: -162.277960 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -625.196148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.196148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.245125 (E_RNA) where: Base-Base interactions energy: -474.662 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.000 local terms energy: -150.720260 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -610.910122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.910122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.528352 (E_RNA) where: Base-Base interactions energy: -464.645 where: short stacking energy: -181.157 Base-Backbone interact. energy: -0.413 local terms energy: -146.469804 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.183 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -602.777196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543707 (E_RNA) where: Base-Base interactions energy: -451.836 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.163 local terms energy: -151.544631 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -48.214 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -547.025758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.004504 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -155.904 Base-Backbone interact. energy: 1.318 local terms energy: -139.500421 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -550.548096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000956 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -153.578 Base-Backbone interact. energy: 0.240 local terms energy: -126.984421 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -535.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377177 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.187 local terms energy: -128.997180 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -530.079414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.079414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310903 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -151.663 Base-Backbone interact. energy: 0.670 local terms energy: -141.662228 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 3.231 (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: 327 Temperature: 0.900000 Total energy: -636.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.091562 (E_RNA) where: Base-Base interactions energy: -475.037 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.053448 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.255 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -636.235280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.235280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.447243 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.122 local terms energy: -164.281781 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -622.691946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.691946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.946380 (E_RNA) where: Base-Base interactions energy: -459.622 where: short stacking energy: -179.080 Base-Backbone interact. energy: -0.150 local terms energy: -163.174265 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -625.436067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.436067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.468326 (E_RNA) where: Base-Base interactions energy: -476.229 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.001 local terms energy: -149.238927 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -618.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.178963 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.005 local terms energy: -168.049402 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -591.281730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603709 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.308 local terms energy: -150.143537 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -542.543715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564454 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -148.685 Base-Backbone interact. energy: 3.145 local terms energy: -141.960093 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 2.021 (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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -544.029616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605932 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.583 local terms energy: -122.558938 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -534.191878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.691805 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.989 local terms energy: -126.043563 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -530.787720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.869606 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.301 local terms energy: -129.915328 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -643.661446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.661446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.718183 (E_RNA) where: Base-Base interactions energy: -476.197 where: short stacking energy: -183.693 Base-Backbone interact. energy: -0.122 local terms energy: -167.399146 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -626.983612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.983612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.264283 (E_RNA) where: Base-Base interactions energy: -471.831 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.003 local terms energy: -156.762738 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -624.516602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.562589 (E_RNA) where: Base-Base interactions energy: -467.876 where: short stacking energy: -180.286 Base-Backbone interact. energy: -0.003 local terms energy: -156.684522 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -621.594071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.594071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.941887 (E_RNA) where: Base-Base interactions energy: -462.731 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.001 local terms energy: -159.210144 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -49.776 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -608.796339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207808 (E_RNA) where: Base-Base interactions energy: -459.069 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.304 local terms energy: -149.834680 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -46.716 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -610.532812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739913 (E_RNA) where: Base-Base interactions energy: -463.213 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.000 local terms energy: -147.526646 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -554.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724537 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.377 local terms energy: -149.424367 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.526 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -544.115788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094160 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.131 local terms energy: -129.972469 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -41.361 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -540.202195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.937371 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -152.155 Base-Backbone interact. energy: 2.702 local terms energy: -132.373981 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -40.785 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -532.300304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693798 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -146.896 Base-Backbone interact. energy: 3.101 local terms energy: -137.181651 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -644.068297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.068297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.212834 (E_RNA) where: Base-Base interactions energy: -477.751 where: short stacking energy: -180.776 Base-Backbone interact. energy: -0.156 local terms energy: -166.305753 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -636.737394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.737394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.048237 (E_RNA) where: Base-Base interactions energy: -469.580 where: short stacking energy: -182.676 Base-Backbone interact. energy: -0.477 local terms energy: -166.990820 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -628.868091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.868091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.047864 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -180.220 Base-Backbone interact. energy: -0.158 local terms energy: -153.365690 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -612.637231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.637231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.919595 (E_RNA) where: Base-Base interactions energy: -457.955 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.006 local terms energy: -154.958518 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -607.441783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672599 (E_RNA) where: Base-Base interactions energy: -461.727 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.002 local terms energy: -145.943772 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -609.267964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.267964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441305 (E_RNA) where: Base-Base interactions energy: -462.460 where: short stacking energy: -180.578 Base-Backbone interact. energy: -0.001 local terms energy: -146.980236 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.810 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -554.823669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.823669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912457 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.178 local terms energy: -119.595700 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -40.421 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -528.596020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047332 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -153.124 Base-Backbone interact. energy: 2.184 local terms energy: -121.757440 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -528.060590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142575 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -150.931 Base-Backbone interact. energy: 0.117 local terms energy: -129.729036 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -528.041793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.597143 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.969 local terms energy: -122.094948 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -640.863691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.863691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.981557 (E_RNA) where: Base-Base interactions energy: -473.512 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.027 local terms energy: -167.442566 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.210 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -629.235456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.235456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.280016 (E_RNA) where: Base-Base interactions energy: -467.323 where: short stacking energy: -180.122 Base-Backbone interact. energy: -0.240 local terms energy: -161.717059 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.310 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -628.343984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.343984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.365641 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.003 local terms energy: -160.963575 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -623.498174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.498174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.865487 (E_RNA) where: Base-Base interactions energy: -453.095 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.333 local terms energy: -170.596858 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -616.284642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.284642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.578123 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -175.877 Base-Backbone interact. energy: -0.000 local terms energy: -160.157447 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -603.950361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317429 (E_RNA) where: Base-Base interactions energy: -456.982 where: short stacking energy: -176.017 Base-Backbone interact. energy: -0.455 local terms energy: -146.880474 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -554.953437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441144 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -155.943 Base-Backbone interact. energy: 1.215 local terms energy: -144.275259 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -537.743733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.347841 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -153.905 Base-Backbone interact. energy: 1.129 local terms energy: -132.620890 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.666 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -538.299354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820996 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -154.996 Base-Backbone interact. energy: 1.415 local terms energy: -131.122434 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -535.560913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075917 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.159 local terms energy: -138.103540 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -645.248137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.248137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.408364 (E_RNA) where: Base-Base interactions energy: -480.975 where: short stacking energy: -184.830 Base-Backbone interact. energy: -0.002 local terms energy: -164.430951 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -48.733 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -626.300843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.300843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.566785 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -180.456 Base-Backbone interact. energy: -0.252 local terms energy: -168.319364 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -52.378 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: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -618.135620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.135620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.522413 (E_RNA) where: Base-Base interactions energy: -465.301 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.001 local terms energy: -153.220046 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -618.223551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.223551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.231061 (E_RNA) where: Base-Base interactions energy: -472.148 where: short stacking energy: -179.609 Base-Backbone interact. energy: -0.001 local terms energy: -146.088354 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -617.872648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.872648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.358049 (E_RNA) where: Base-Base interactions energy: -465.644 where: short stacking energy: -180.570 Base-Backbone interact. energy: -0.124 local terms energy: -152.590524 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -601.175919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692305 (E_RNA) where: Base-Base interactions energy: -457.437 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.001 local terms energy: -144.253772 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -45.594 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -553.280746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.280746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667256 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -154.700 Base-Backbone interact. energy: 0.123 local terms energy: -140.980691 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -551.384875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929786 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -155.873 Base-Backbone interact. energy: 1.130 local terms energy: -138.884394 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -539.306867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672174 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.349 local terms energy: -131.616694 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -512.053078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.053078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.265336 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -139.893 Base-Backbone interact. energy: 1.261 local terms energy: -134.969836 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -637.527673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792470 (E_RNA) where: Base-Base interactions energy: -474.778 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.002 local terms energy: -163.011882 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -632.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.000168 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.018 local terms energy: -154.974293 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.238 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: 332 Temperature: 1.000000 Total energy: -620.733922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.733922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.842683 (E_RNA) where: Base-Base interactions energy: -464.118 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.006 local terms energy: -156.718783 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.330 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -613.709896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.709896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212606 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.007 local terms energy: -153.746768 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -610.130184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.130184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442622 (E_RNA) where: Base-Base interactions energy: -456.535 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.317 local terms energy: -153.591165 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -607.033232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741627 (E_RNA) where: Base-Base interactions energy: -451.223 where: short stacking energy: -178.594 Base-Backbone interact. energy: -0.004 local terms energy: -156.514441 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -51.004 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -553.396384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035976 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -159.812 Base-Backbone interact. energy: -1.500 local terms energy: -131.164638 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -547.783392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113699 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.250 local terms energy: -127.959956 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -519.895156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477654 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -150.145 Base-Backbone interact. energy: 0.896 local terms energy: -132.513856 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -535.906231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.421480 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -149.080 Base-Backbone interact. energy: -1.250 local terms energy: -128.894140 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -636.380263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.380263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.826941 (E_RNA) where: Base-Base interactions energy: -470.575 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.041 local terms energy: -166.210369 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -638.327872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.327872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.474300 (E_RNA) where: Base-Base interactions energy: -479.485 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.988132 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.690 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -625.488217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.488217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.562390 (E_RNA) where: Base-Base interactions energy: -464.810 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.003 local terms energy: -160.748836 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -621.072398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.296791 (E_RNA) where: Base-Base interactions energy: -457.728 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.609 local terms energy: -162.959880 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -616.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.765202 (E_RNA) where: Base-Base interactions energy: -460.416 where: short stacking energy: -179.565 Base-Backbone interact. energy: -0.631 local terms energy: -157.079607 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -566.715269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408306 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.775 local terms energy: -133.297101 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -590.684928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059089 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.240 local terms energy: -145.622092 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -562.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225336 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.253 local terms energy: -141.703785 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -518.278229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.558751 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.877 local terms energy: -127.815354 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -525.156827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.156827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.325502 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.017 local terms energy: -126.622717 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -644.618977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.618977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.784963 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.000 local terms energy: -172.013568 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.302 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -632.953282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.953282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.222513 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -182.192 Base-Backbone interact. energy: -0.002 local terms energy: -166.907718 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.330 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -627.912013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.145468 (E_RNA) where: Base-Base interactions energy: -469.999 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.004 local terms energy: -158.142523 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -50.184 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -624.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.183418 (E_RNA) where: Base-Base interactions energy: -460.609 where: short stacking energy: -177.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.573922 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.476 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -608.275644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.740987 (E_RNA) where: Base-Base interactions energy: -454.542 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.001 local terms energy: -154.441895 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.979322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512187 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -157.523 Base-Backbone interact. energy: 3.112 local terms energy: -150.630969 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -38.816 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -608.251921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845224 (E_RNA) where: Base-Base interactions energy: -452.435 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.432 local terms energy: -155.978651 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -550.171187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678525 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -163.077 Base-Backbone interact. energy: 3.038 local terms energy: -127.389455 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -527.939239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.734628 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.709 local terms energy: -138.004495 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -521.342260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.342260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062204 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -144.566 Base-Backbone interact. energy: 0.422 local terms energy: -135.605768 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -645.008621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.008621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.110837 (E_RNA) where: Base-Base interactions energy: -476.361 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.000 local terms energy: -169.036460 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -629.020738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.020738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.167130 (E_RNA) where: Base-Base interactions energy: -464.847 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.001 local terms energy: -164.318329 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.652 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -625.445075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.445075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.781149 (E_RNA) where: Base-Base interactions energy: -462.598 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.384 local terms energy: -162.798873 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -623.234768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.234768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.659178 (E_RNA) where: Base-Base interactions energy: -464.220 where: short stacking energy: -178.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.437804 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -618.029773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.029773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.572933 (E_RNA) where: Base-Base interactions energy: -464.347 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.001 local terms energy: -154.225674 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -606.550640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.599490 (E_RNA) where: Base-Base interactions energy: -464.547 where: short stacking energy: -180.249 Base-Backbone interact. energy: -0.002 local terms energy: -142.051276 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -572.823612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395526 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -161.583 Base-Backbone interact. energy: -2.225 local terms energy: -138.467163 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -37.495 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: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -543.348684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.139686 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.460 local terms energy: -128.956336 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -524.756158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.756158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035681 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.164 local terms energy: -119.802831 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -520.341375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499227 (E_RNA) where: Base-Base interactions energy: -386.176 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.353 local terms energy: -136.969544 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -640.115738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.115738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.204530 (E_RNA) where: Base-Base interactions energy: -469.653 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.041 local terms energy: -170.510155 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -635.526788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.526788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.762307 (E_RNA) where: Base-Base interactions energy: -478.369 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.041 local terms energy: -157.352220 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.756 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -624.149542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.149542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.507665 (E_RNA) where: Base-Base interactions energy: -464.658 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.004 local terms energy: -159.845701 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -612.255579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.255579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668815 (E_RNA) where: Base-Base interactions energy: -455.246 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.000 local terms energy: -159.462891 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -611.460027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.771634 (E_RNA) where: Base-Base interactions energy: -460.009 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.284 local terms energy: -151.478920 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -598.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664132 (E_RNA) where: Base-Base interactions energy: -453.746 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.001 local terms energy: -145.445407 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -556.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.726606 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.214 local terms energy: -142.757622 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -548.593194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.593194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225107 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -165.221 Base-Backbone interact. energy: 5.008 local terms energy: -128.115934 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -527.398500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.398500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555871 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.231 local terms energy: -141.872835 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -518.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193239 (E_RNA) where: Base-Base interactions energy: -395.119 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.183 local terms energy: -124.891933 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -642.096322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.096322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.204210 (E_RNA) where: Base-Base interactions energy: -479.971 where: short stacking energy: -188.158 Base-Backbone interact. energy: -0.000 local terms energy: -162.240304 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.108 (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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -630.047186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.047186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.235545 (E_RNA) where: Base-Base interactions energy: -474.178 where: short stacking energy: -181.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.056308 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.268 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -630.793238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.793238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.154290 (E_RNA) where: Base-Base interactions energy: -457.494 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.330 local terms energy: -173.331055 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -49.081 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -625.945903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.945903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.158622 (E_RNA) where: Base-Base interactions energy: -464.420 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.002 local terms energy: -163.648286 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -612.140461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.140461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.622193 (E_RNA) where: Base-Base interactions energy: -459.187 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.006 local terms energy: -153.429239 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -606.550521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915832 (E_RNA) where: Base-Base interactions energy: -454.142 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.017 local terms energy: -155.760302 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -561.899140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.285842 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.348 local terms energy: -131.799646 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -545.370556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.370556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375363 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.037 local terms energy: -134.646634 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -553.922428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012289 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -160.992 Base-Backbone interact. energy: 1.388 local terms energy: -134.343812 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -512.070177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.070177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.774596 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -145.791 Base-Backbone interact. energy: 2.720 local terms energy: -123.707311 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 1.704 (S_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: 338 Temperature: 0.900000 Total energy: -638.695410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.759066 (E_RNA) where: Base-Base interactions energy: -472.678 where: short stacking energy: -186.162 Base-Backbone interact. energy: -0.044 local terms energy: -166.383981 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -639.024227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.024227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.110173 (E_RNA) where: Base-Base interactions energy: -479.515 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.291 local terms energy: -160.963689 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -627.162036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.162036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.365650 (E_RNA) where: Base-Base interactions energy: -470.349 where: short stacking energy: -179.421 Base-Backbone interact. energy: -0.002 local terms energy: -157.123471 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -628.381418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.381418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.594461 (E_RNA) where: Base-Base interactions energy: -465.882 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.000 local terms energy: -162.712513 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -615.158654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.158654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.378436 (E_RNA) where: Base-Base interactions energy: -460.944 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.434263 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -622.050759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187623 (E_RNA) where: Base-Base interactions energy: -470.102 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.001 local terms energy: -155.878091 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -542.842535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.842535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105159 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.461 local terms energy: -136.624859 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -552.093259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669369 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.069 local terms energy: -129.225057 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -540.073246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737167 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -155.371 Base-Backbone interact. energy: 1.250 local terms energy: -132.646756 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -529.662918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171464 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -160.975 Base-Backbone interact. energy: 7.560 local terms energy: -126.402972 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -635.195397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.195397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.240314 (E_RNA) where: Base-Base interactions energy: -472.894 where: short stacking energy: -185.559 Base-Backbone interact. energy: -0.001 local terms energy: -162.344553 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -51.317 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -635.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.698646 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.000 local terms energy: -162.005218 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -628.884262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.884262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.000198 (E_RNA) where: Base-Base interactions energy: -470.937 where: short stacking energy: -183.217 Base-Backbone interact. energy: -0.041 local terms energy: -158.021934 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -615.493890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.493890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.564076 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.015 local terms energy: -156.764091 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.336 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -625.474202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.474202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.593876 (E_RNA) where: Base-Base interactions energy: -468.069 where: short stacking energy: -180.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.523764 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -616.944692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.944692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.395047 (E_RNA) where: Base-Base interactions energy: -464.853 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.156 local terms energy: -152.385367 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.581 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -547.192533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522687 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.772 local terms energy: -142.339763 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -539.309308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.505856 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.259 local terms energy: -131.191394 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -512.752628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.861414 (E_RNA) where: Base-Base interactions energy: -392.254 where: short stacking energy: -146.417 Base-Backbone interact. energy: 1.905 local terms energy: -124.513019 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -536.224545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856093 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -148.368 Base-Backbone interact. energy: 4.408 local terms energy: -137.514004 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -638.114094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.114094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.301645 (E_RNA) where: Base-Base interactions energy: -476.389 where: short stacking energy: -181.845 Base-Backbone interact. energy: -0.279 local terms energy: -162.091387 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -632.337832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.337832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.630804 (E_RNA) where: Base-Base interactions energy: -460.679 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.373 local terms energy: -171.578844 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.160 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -632.669915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.669915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.908022 (E_RNA) where: Base-Base interactions energy: -466.975 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.001 local terms energy: -165.932139 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.252 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -616.728228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.728228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.965808 (E_RNA) where: Base-Base interactions energy: -466.177 where: short stacking energy: -177.619 Base-Backbone interact. energy: -0.001 local terms energy: -150.787442 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -47.756 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -610.257504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697877 (E_RNA) where: Base-Base interactions energy: -462.869 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.289 local terms energy: -147.539751 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.682 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -614.769379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.769379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.179637 (E_RNA) where: Base-Base interactions energy: -462.195 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.004 local terms energy: -152.980172 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.677 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -549.027463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.532088 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -150.996 Base-Backbone interact. energy: 2.880 local terms energy: -137.558809 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -525.343061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.343061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702790 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.378 local terms energy: -130.374366 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -552.273932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997673 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.654 local terms energy: -133.519730 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -521.451973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887069 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -148.247 Base-Backbone interact. energy: 2.265 local terms energy: -109.296465 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -35.646 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -638.964656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.964656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.220233 (E_RNA) where: Base-Base interactions energy: -473.468 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.122 local terms energy: -165.629729 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -636.748585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.748585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.027370 (E_RNA) where: Base-Base interactions energy: -478.280 where: short stacking energy: -185.840 Base-Backbone interact. energy: -0.243 local terms energy: -160.060522 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -624.511355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.511355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822042 (E_RNA) where: Base-Base interactions energy: -468.089 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.124 local terms energy: -157.727066 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -622.089388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.089388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.378873 (E_RNA) where: Base-Base interactions energy: -461.350 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.043 local terms energy: -160.985522 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -612.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175165 (E_RNA) where: Base-Base interactions energy: -458.151 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.156 local terms energy: -154.867474 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -603.040953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315866 (E_RNA) where: Base-Base interactions energy: -455.189 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.281 local terms energy: -148.179378 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -539.956535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.956535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038631 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -146.073 Base-Backbone interact. energy: 1.353 local terms energy: -123.852180 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -542.987749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648147 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.322 local terms energy: -122.940858 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -516.789121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564455 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.159 local terms energy: -128.443471 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -517.692465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.483899 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.110 local terms energy: -125.744389 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -643.304702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.450497 (E_RNA) where: Base-Base interactions energy: -474.381 where: short stacking energy: -181.093 Base-Backbone interact. energy: -0.242 local terms energy: -168.827103 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -636.154930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.154930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.310543 (E_RNA) where: Base-Base interactions energy: -477.408 where: short stacking energy: -180.531 Base-Backbone interact. energy: -0.044 local terms energy: -159.908833 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -630.828910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.209966 (E_RNA) where: Base-Base interactions energy: -472.682 where: short stacking energy: -185.295 Base-Backbone interact. energy: -0.616 local terms energy: -157.945562 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -623.265568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.265568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.557731 (E_RNA) where: Base-Base interactions energy: -465.882 where: short stacking energy: -179.695 Base-Backbone interact. energy: -0.577 local terms energy: -157.098769 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -615.980187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.430161 (E_RNA) where: Base-Base interactions energy: -464.709 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.041 local terms energy: -151.679698 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.957 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: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -601.286779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564641 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.132 local terms energy: -154.802092 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -567.234596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703438 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.786 local terms energy: -141.190263 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -515.989720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.989720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442482 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -148.048 Base-Backbone interact. energy: 0.813 local terms energy: -120.031690 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -536.538140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890183 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -152.915 Base-Backbone interact. energy: 0.092 local terms energy: -142.940950 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -525.782943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553297 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -142.445 Base-Backbone interact. energy: 1.101 local terms energy: -130.646812 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -635.071951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.071951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.176320 (E_RNA) where: Base-Base interactions energy: -468.410 where: short stacking energy: -181.987 Base-Backbone interact. energy: -0.002 local terms energy: -166.764440 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -638.842587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.842587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.976702 (E_RNA) where: Base-Base interactions energy: -477.284 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.001 local terms energy: -162.327394 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -636.008453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.008453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.276590 (E_RNA) where: Base-Base interactions energy: -464.680 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.001 local terms energy: -172.492755 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -617.686869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.686869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.059735 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.041 local terms energy: -154.857185 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -606.846718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040567 (E_RNA) where: Base-Base interactions energy: -458.271 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.004 local terms energy: -148.765612 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -590.685410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137619 (E_RNA) where: Base-Base interactions energy: -456.066 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.122 local terms energy: -134.950033 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -558.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888860 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -156.341 Base-Backbone interact. energy: 0.776 local terms energy: -143.575261 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -532.701490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.519308 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -150.509 Base-Backbone interact. energy: 4.435 local terms energy: -123.983270 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -541.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.407255 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -150.564 Base-Backbone interact. energy: 0.133 local terms energy: -133.688486 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.408 (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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -519.587157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.587157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832562 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.230 local terms energy: -118.548456 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -38.038 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -643.518832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.518832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.553928 (E_RNA) where: Base-Base interactions energy: -473.693 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.011 local terms energy: -169.849935 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -633.039228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.039228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.494411 (E_RNA) where: Base-Base interactions energy: -477.886 where: short stacking energy: -184.565 Base-Backbone interact. energy: -0.166 local terms energy: -156.468195 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -636.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.476349 (E_RNA) where: Base-Base interactions energy: -467.178 where: short stacking energy: -183.450 Base-Backbone interact. energy: -0.003 local terms energy: -169.295759 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -620.375088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.375088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.706494 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -177.000 Base-Backbone interact. energy: -0.023 local terms energy: -162.434764 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -615.842133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.842133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.074854 (E_RNA) where: Base-Base interactions energy: -462.987 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.042 local terms energy: -153.046474 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -599.097213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695522 (E_RNA) where: Base-Base interactions energy: -449.500 where: short stacking energy: -170.584 Base-Backbone interact. energy: 0.145 local terms energy: -150.340633 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -569.446538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884597 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.717 local terms energy: -143.827169 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -536.660082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.660082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193549 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.360 local terms energy: -135.638473 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.662779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.662779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724611 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -159.866 Base-Backbone interact. energy: 3.543 local terms energy: -129.676099 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -525.460917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779977 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -139.019 Base-Backbone interact. energy: 0.740 local terms energy: -122.731306 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -645.276438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.276438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.460059 (E_RNA) where: Base-Base interactions energy: -472.976 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.001 local terms energy: -172.482868 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -633.176327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.176327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207469 (E_RNA) where: Base-Base interactions energy: -474.541 where: short stacking energy: -181.415 Base-Backbone interact. energy: -0.002 local terms energy: -158.664313 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -630.135436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.135436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.176779 (E_RNA) where: Base-Base interactions energy: -473.122 where: short stacking energy: -183.799 Base-Backbone interact. energy: -0.281 local terms energy: -157.200464 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -616.693943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.793205 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.128 local terms energy: -161.512655 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -51.155 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: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -616.037793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.037793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.319283 (E_RNA) where: Base-Base interactions energy: -455.004 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.042 local terms energy: -161.470151 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -588.648634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066937 (E_RNA) where: Base-Base interactions energy: -448.140 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -140.925419 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.813468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912910 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -155.031 Base-Backbone interact. energy: 1.798 local terms energy: -144.737786 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -554.724440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500312 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -163.019 Base-Backbone interact. energy: 0.501 local terms energy: -128.385659 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -523.075949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.496616 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.056 local terms energy: -136.625872 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -524.503698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.405703 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -146.731 Base-Backbone interact. energy: 3.066 local terms energy: -127.650685 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -642.519304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.519304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.653233 (E_RNA) where: Base-Base interactions energy: -478.686 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.001 local terms energy: -163.966781 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -639.333715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.333715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.357511 (E_RNA) where: Base-Base interactions energy: -473.786 where: short stacking energy: -185.324 Base-Backbone interact. energy: -0.002 local terms energy: -165.569620 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -635.898277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.898277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.263229 (E_RNA) where: Base-Base interactions energy: -469.255 where: short stacking energy: -181.269 Base-Backbone interact. energy: -0.002 local terms energy: -167.944641 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -623.681476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.681476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728271 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.291 local terms energy: -157.852346 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -619.573451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.573451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.723760 (E_RNA) where: Base-Base interactions energy: -460.591 where: short stacking energy: -176.712 Base-Backbone interact. energy: -0.334 local terms energy: -158.798674 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.299 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -601.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751113 (E_RNA) where: Base-Base interactions energy: -455.980 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.001 local terms energy: -145.769781 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.872 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -557.965925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.321482 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -158.619 Base-Backbone interact. energy: 2.666 local terms energy: -132.870023 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -558.609953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433530 (E_RNA) where: Base-Base interactions energy: -419.025 where: short stacking energy: -158.229 Base-Backbone interact. energy: 2.569 local terms energy: -142.977331 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -536.982994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774784 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -156.514 Base-Backbone interact. energy: 1.275 local terms energy: -121.923757 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -515.168875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.003119 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.071 local terms energy: -119.859162 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -33.252 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -643.821921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.821921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.052430 (E_RNA) where: Base-Base interactions energy: -473.842 where: short stacking energy: -184.168 Base-Backbone interact. energy: -0.042 local terms energy: -171.569790 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -642.092297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.092297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.228992 (E_RNA) where: Base-Base interactions energy: -478.882 where: short stacking energy: -187.410 Base-Backbone interact. energy: -0.001 local terms energy: -163.345857 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.453 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -636.546120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.546120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.872613 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -178.846 Base-Backbone interact. energy: -0.001 local terms energy: -168.697731 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -623.095098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.095098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.183114 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -178.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.204214 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -629.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.235108 (E_RNA) where: Base-Base interactions energy: -470.286 where: short stacking energy: -178.403 Base-Backbone interact. energy: 3.146 local terms energy: -163.094811 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -566.475705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805133 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -159.756 Base-Backbone interact. energy: 1.149 local terms energy: -135.517542 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -591.529868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847082 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.001 local terms energy: -148.100330 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -546.760185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.912831 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -154.066 Base-Backbone interact. energy: 1.301 local terms energy: -135.845984 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -538.575671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.909955 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.795 local terms energy: -133.288038 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -513.181680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.948003 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -145.155 Base-Backbone interact. energy: 2.523 local terms energy: -127.268341 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -634.498603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.498603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.637013 (E_RNA) where: Base-Base interactions energy: -479.639 where: short stacking energy: -183.201 Base-Backbone interact. energy: -0.156 local terms energy: -155.776346 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -636.202575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.202575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.419082 (E_RNA) where: Base-Base interactions energy: -469.182 where: short stacking energy: -182.596 Base-Backbone interact. energy: -0.244 local terms energy: -166.993435 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -624.902862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.902862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033715 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.057967 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -622.363163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.363163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.024499 (E_RNA) where: Base-Base interactions energy: -467.299 where: short stacking energy: -185.033 Base-Backbone interact. energy: -0.290 local terms energy: -155.902866 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -619.105570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.105570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.265754 (E_RNA) where: Base-Base interactions energy: -461.893 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.009 local terms energy: -157.363286 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.076039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557022 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -159.341 Base-Backbone interact. energy: 1.243 local terms energy: -137.838981 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -545.694353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067134 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -157.981 Base-Backbone interact. energy: 1.365 local terms energy: -135.354552 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -589.849991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090829 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.005 local terms energy: -142.103499 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -43.870 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -546.514455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409210 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.107 local terms energy: -136.404861 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.345 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -512.350450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.350450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081985 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -147.085 Base-Backbone interact. energy: -1.483 local terms energy: -119.637470 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -36.553 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -636.579122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.579122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.807187 (E_RNA) where: Base-Base interactions energy: -474.435 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.170 local terms energy: -162.409520 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -638.521620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.521620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.934989 (E_RNA) where: Base-Base interactions energy: -471.861 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.001 local terms energy: -167.073144 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -624.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.531352 (E_RNA) where: Base-Base interactions energy: -469.087 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.321 local terms energy: -157.585179 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -631.532862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.532862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.770549 (E_RNA) where: Base-Base interactions energy: -467.840 where: short stacking energy: -180.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.929590 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -53.043 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -617.889539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.889539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.064337 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.001 local terms energy: -146.144987 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -558.999293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251976 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -151.717 Base-Backbone interact. energy: 0.857 local terms energy: -144.374336 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.099327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819831 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -157.795 Base-Backbone interact. energy: 0.421 local terms energy: -142.244732 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -580.842407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.842407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160581 (E_RNA) where: Base-Base interactions energy: -447.629 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.244 local terms energy: -133.287182 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -545.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778509 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.311 local terms energy: -124.891900 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -510.725796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.725796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.052570 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.075 local terms energy: -135.262619 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 2.327 (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: 350 Temperature: 0.900000 Total energy: -648.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.334185 (E_RNA) where: Base-Base interactions energy: -472.754 where: short stacking energy: -183.517 Base-Backbone interact. energy: -0.001 local terms energy: -175.579062 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -50.984 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -632.601289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.601289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.642380 (E_RNA) where: Base-Base interactions energy: -474.519 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.001 local terms energy: -159.385360 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -621.217293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.217293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.559590 (E_RNA) where: Base-Base interactions energy: -464.473 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.211 local terms energy: -156.875836 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -625.226379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.226379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.316407 (E_RNA) where: Base-Base interactions energy: -470.211 where: short stacking energy: -179.668 Base-Backbone interact. energy: -0.004 local terms energy: -155.101208 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -617.768360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.768360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.091550 (E_RNA) where: Base-Base interactions energy: -458.020 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.589 local terms energy: -159.908436 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -556.399858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958218 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -150.047 Base-Backbone interact. energy: 1.675 local terms energy: -139.286929 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -584.892444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388403 (E_RNA) where: Base-Base interactions energy: -449.404 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.045 local terms energy: -135.940066 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -46.241 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -543.069205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.069205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501673 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.055 local terms energy: -139.190624 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -522.192653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.192653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.789590 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.078 local terms energy: -129.525657 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -529.206807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180867 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.082 local terms energy: -128.234622 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -638.986716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.986716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.157805 (E_RNA) where: Base-Base interactions energy: -469.244 where: short stacking energy: -179.487 Base-Backbone interact. energy: -0.575 local terms energy: -169.338170 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -629.615382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.615382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.047264 (E_RNA) where: Base-Base interactions energy: -462.543 where: short stacking energy: -174.325 Base-Backbone interact. energy: 0.614 local terms energy: -168.457511 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -626.623818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.623818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.981278 (E_RNA) where: Base-Base interactions energy: -465.607 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.157 local terms energy: -161.217391 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.054 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -617.607010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.607010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.699426 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -179.302 Base-Backbone interact. energy: -0.122 local terms energy: -155.771822 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -611.704378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.915142 (E_RNA) where: Base-Base interactions energy: -454.456 where: short stacking energy: -178.465 Base-Backbone interact. energy: -0.122 local terms energy: -157.337036 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.330 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -588.792043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927938 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.003 local terms energy: -149.762096 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -568.805306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.805306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287322 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -159.609 Base-Backbone interact. energy: 0.904 local terms energy: -146.046632 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.635 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -544.881136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.497218 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -148.593 Base-Backbone interact. energy: 1.703 local terms energy: -135.499626 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -42.575 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -521.938326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.938326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.490004 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -140.585 Base-Backbone interact. energy: 0.905 local terms energy: -126.419738 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -524.964804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.959251 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -152.731 Base-Backbone interact. energy: 1.998 local terms energy: -115.483981 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -641.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.071769 (E_RNA) where: Base-Base interactions energy: -473.980 where: short stacking energy: -182.572 Base-Backbone interact. energy: -0.123 local terms energy: -167.461208 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -632.893747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.893747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.138226 (E_RNA) where: Base-Base interactions energy: -470.850 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.216 local terms energy: -162.072249 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -623.482430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.482430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.701974 (E_RNA) where: Base-Base interactions energy: -470.072 where: short stacking energy: -180.596 Base-Backbone interact. energy: -0.006 local terms energy: -153.680024 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -619.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.436896 (E_RNA) where: Base-Base interactions energy: -454.462 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.091 local terms energy: -164.883927 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -592.698806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932615 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.003 local terms energy: -146.810869 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -618.564329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.564329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.151340 (E_RNA) where: Base-Base interactions energy: -457.855 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.708 local terms energy: -160.588921 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.067 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.531740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787307 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -154.477 Base-Backbone interact. energy: 1.505 local terms energy: -133.187779 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.704 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -548.225222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.225222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844974 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -154.931 Base-Backbone interact. energy: 3.554 local terms energy: -141.489175 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.313 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -548.259262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.158657 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.840 local terms energy: -131.920156 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -512.335087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028421 (E_RNA) where: Base-Base interactions energy: -389.935 where: short stacking energy: -137.983 Base-Backbone interact. energy: 1.326 local terms energy: -128.419067 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -632.071033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.071033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.151476 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.000 local terms energy: -168.166219 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -640.387411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.387411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.501346 (E_RNA) where: Base-Base interactions energy: -479.899 where: short stacking energy: -183.138 Base-Backbone interact. energy: -0.124 local terms energy: -160.478258 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -625.805079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.805079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.317668 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -181.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.101543 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -624.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.207980 (E_RNA) where: Base-Base interactions energy: -461.545 where: short stacking energy: -177.472 Base-Backbone interact. energy: -0.025 local terms energy: -163.637247 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -585.770552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202772 (E_RNA) where: Base-Base interactions energy: -458.993 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.129 local terms energy: -128.089263 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.365923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862281 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.444 local terms energy: -141.140244 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -595.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089418 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.004 local terms energy: -153.942999 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.310 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -558.799818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311041 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.985 local terms energy: -135.226150 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -40.301 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -520.496855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.496855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918407 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -153.371 Base-Backbone interact. energy: 0.765 local terms energy: -130.323651 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -529.272826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.272826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048150 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.591 local terms energy: -125.673431 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -40.863 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -639.705598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.024133 (E_RNA) where: Base-Base interactions energy: -472.744 where: short stacking energy: -182.340 Base-Backbone interact. energy: -0.001 local terms energy: -168.970398 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -640.196620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.196620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.371110 (E_RNA) where: Base-Base interactions energy: -473.707 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.156 local terms energy: -166.508241 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -628.247654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.247654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.350809 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.012 local terms energy: -159.674586 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.643 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -625.275026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.275026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.384529 (E_RNA) where: Base-Base interactions energy: -461.415 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.002 local terms energy: -163.967040 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.650 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -572.366853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005099 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.023 local terms energy: -144.361949 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -597.433985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653699 (E_RNA) where: Base-Base interactions energy: -450.166 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.156 local terms energy: -147.331534 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.075 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -605.058154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376352 (E_RNA) where: Base-Base interactions energy: -449.534 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.574 local terms energy: -155.267470 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -548.620000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566564 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -150.151 Base-Backbone interact. energy: 2.502 local terms energy: -139.781135 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -537.113407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768965 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -151.086 Base-Backbone interact. energy: 0.799 local terms energy: -144.408340 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -526.561566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112205 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -146.051 Base-Backbone interact. energy: 0.420 local terms energy: -133.689845 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.805 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -639.013615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.081860 (E_RNA) where: Base-Base interactions energy: -483.269 where: short stacking energy: -186.532 Base-Backbone interact. energy: -0.044 local terms energy: -155.880310 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -642.864170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.864170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.081553 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -179.248 Base-Backbone interact. energy: -0.000 local terms energy: -170.665155 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.722 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -628.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.992128 (E_RNA) where: Base-Base interactions energy: -461.606 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.212 local terms energy: -167.174032 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.699 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -621.944264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.944264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.044621 (E_RNA) where: Base-Base interactions energy: -462.217 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.628 local terms energy: -159.199225 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -572.084144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577787 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -164.934 Base-Backbone interact. energy: 2.411 local terms energy: -138.655355 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -607.725381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015644 (E_RNA) where: Base-Base interactions energy: -455.403 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.156 local terms energy: -152.456629 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -593.593439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068637 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -143.545176 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -546.841279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.841279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798128 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -154.475 Base-Backbone interact. energy: 0.940 local terms energy: -138.162533 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -39.998 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -544.463942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020862 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -159.793 Base-Backbone interact. energy: 0.089 local terms energy: -139.509763 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -38.814 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -505.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.442166 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -148.514 Base-Backbone interact. energy: -1.000 local terms energy: -114.406889 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -37.981 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -643.181046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.467236 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -183.075 Base-Backbone interact. energy: -0.123 local terms energy: -168.547399 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.336 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -629.473603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.473603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.696315 (E_RNA) where: Base-Base interactions energy: -463.412 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.002 local terms energy: -166.281860 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.510 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -632.588538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.588538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.694181 (E_RNA) where: Base-Base interactions energy: -475.720 where: short stacking energy: -178.749 Base-Backbone interact. energy: -0.001 local terms energy: -158.899760 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -615.526837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.526837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.568624 (E_RNA) where: Base-Base interactions energy: -456.224 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.002 local terms energy: -159.342214 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.560 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -609.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099859 (E_RNA) where: Base-Base interactions energy: -452.339 where: short stacking energy: -176.623 Base-Backbone interact. energy: -0.002 local terms energy: -157.758735 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -584.118194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258395 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -164.663 Base-Backbone interact. energy: 0.049 local terms energy: -141.617991 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -42.830 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -606.101141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487688 (E_RNA) where: Base-Base interactions energy: -455.937 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.277 local terms energy: -150.273456 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -539.586371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134375 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -153.692 Base-Backbone interact. energy: 1.265 local terms energy: -130.176819 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -544.180342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484706 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -158.499 Base-Backbone interact. energy: 0.228 local terms energy: -119.294078 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -512.292934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.292934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055519 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.558 local terms energy: -126.980807 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 3.763 (S_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: 357 Temperature: 0.900000 Total energy: -644.068543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.068543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.217228 (E_RNA) where: Base-Base interactions energy: -475.166 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.855 local terms energy: -168.196642 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -47.785 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: 357 Temperature: 0.950000 Total energy: -639.167430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.167430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.292887 (E_RNA) where: Base-Base interactions energy: -469.212 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.001 local terms energy: -170.080129 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.388 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: 357 Temperature: 1.000000 Total energy: -625.280317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.280317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.419398 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -183.138 Base-Backbone interact. energy: -0.176 local terms energy: -155.636131 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -620.826401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.826401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.052059 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.041 local terms energy: -160.738074 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.719 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -623.341882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.341882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.621174 (E_RNA) where: Base-Base interactions energy: -457.110 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.157 local terms energy: -166.354639 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -596.344940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899902 (E_RNA) where: Base-Base interactions energy: -447.554 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.011 local terms energy: -149.334412 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.852 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -557.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679490 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.041 local terms energy: -141.838583 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -557.527695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203661 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -163.132 Base-Backbone interact. energy: 1.269 local terms energy: -134.535802 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -527.208393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.208393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867603 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -145.226 Base-Backbone interact. energy: 0.771 local terms energy: -121.039415 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.025 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -523.513942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214759 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.547 local terms energy: -124.113242 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.701 (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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -642.960525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.960525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.375804 (E_RNA) where: Base-Base interactions energy: -473.409 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.122 local terms energy: -169.844287 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.822 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: 358 Temperature: 0.950000 Total energy: -628.617465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.617465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.920236 (E_RNA) where: Base-Base interactions energy: -468.179 where: short stacking energy: -183.175 Base-Backbone interact. energy: -0.001 local terms energy: -160.740085 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.284 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -624.026250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.026250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.112660 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.044 local terms energy: -158.360056 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -622.538379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.538379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.866260 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -179.149 Base-Backbone interact. energy: -0.212 local terms energy: -167.235270 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.741 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -616.276864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418305 (E_RNA) where: Base-Base interactions energy: -454.029 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.008 local terms energy: -162.381915 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -595.537363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189870 (E_RNA) where: Base-Base interactions energy: -451.025 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.001 local terms energy: -145.163140 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -45.808 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -563.744950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980814 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -162.577 Base-Backbone interact. energy: 4.504 local terms energy: -128.054843 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -533.059811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.059811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836758 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -161.843 Base-Backbone interact. energy: 1.656 local terms energy: -116.985378 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.852 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -515.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651976 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -142.935 Base-Backbone interact. energy: 2.128 local terms energy: -119.895963 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -522.349772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116669 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -149.719 Base-Backbone interact. energy: 2.210 local terms energy: -115.221479 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.770 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -645.990507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.990507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.116358 (E_RNA) where: Base-Base interactions energy: -485.260 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.001 local terms energy: -160.957399 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -633.225772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.225772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.560938 (E_RNA) where: Base-Base interactions energy: -477.175 where: short stacking energy: -181.648 Base-Backbone interact. energy: -0.001 local terms energy: -156.924712 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -629.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.150243 (E_RNA) where: Base-Base interactions energy: -468.180 where: short stacking energy: -179.689 Base-Backbone interact. energy: -0.000 local terms energy: -160.970082 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.981 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -626.241386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.241386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.443861 (E_RNA) where: Base-Base interactions energy: -466.339 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.002 local terms energy: -160.102565 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -620.874682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.874682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.971335 (E_RNA) where: Base-Base interactions energy: -472.998 where: short stacking energy: -182.809 Base-Backbone interact. energy: -0.043 local terms energy: -147.930752 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -598.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.867578 (E_RNA) where: Base-Base interactions energy: -451.536 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.003 local terms energy: -148.954783 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -556.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220179 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -163.347 Base-Backbone interact. energy: 1.264 local terms energy: -134.808126 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -544.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715585 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -154.457 Base-Backbone interact. energy: 1.807 local terms energy: -137.422205 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -520.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763180 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.763 local terms energy: -116.743601 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -36.874 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -493.855630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854424 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -133.660 Base-Backbone interact. energy: -1.261 local terms energy: -121.019169 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 3.999 (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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -643.824999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.824999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.358946 (E_RNA) where: Base-Base interactions energy: -475.390 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.003 local terms energy: -168.966017 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -51.562 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -645.222442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.222442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.495174 (E_RNA) where: Base-Base interactions energy: -478.608 where: short stacking energy: -184.211 Base-Backbone interact. energy: 1.051 local terms energy: -167.938048 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -629.505297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.505297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.856214 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.000 local terms energy: -159.007111 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -626.452392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.452392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782887 (E_RNA) where: Base-Base interactions energy: -461.173 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.006 local terms energy: -165.603395 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -618.401317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.401317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.763104 (E_RNA) where: Base-Base interactions energy: -459.301 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.700 local terms energy: -158.762123 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -603.199916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.361482 (E_RNA) where: Base-Base interactions energy: -456.994 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.004 local terms energy: -146.363524 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -554.397155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.632724 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -155.577 Base-Backbone interact. energy: 2.022 local terms energy: -137.522725 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -562.923599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564547 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -162.400 Base-Backbone interact. energy: 2.332 local terms energy: -136.142981 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -539.701188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549032 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.154 local terms energy: -136.690170 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -39.140 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -509.395801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.395801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312927 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.856 local terms energy: -122.770082 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 5.917 (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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -633.261858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.261858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.808259 (E_RNA) where: Base-Base interactions energy: -465.428 where: short stacking energy: -180.226 Base-Backbone interact. energy: -0.042 local terms energy: -168.338808 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -638.177386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.177386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.350037 (E_RNA) where: Base-Base interactions energy: -473.331 where: short stacking energy: -180.169 Base-Backbone interact. energy: -0.001 local terms energy: -165.017770 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.476 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -632.410961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.410961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.482575 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.007 local terms energy: -160.111978 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -621.516711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.516711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.633503 (E_RNA) where: Base-Base interactions energy: -466.466 where: short stacking energy: -180.014 Base-Backbone interact. energy: -1.029 local terms energy: -154.138328 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -608.899024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.899024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080148 (E_RNA) where: Base-Base interactions energy: -458.746 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.000 local terms energy: -150.333641 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -607.906348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015087 (E_RNA) where: Base-Base interactions energy: -450.490 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.002 local terms energy: -157.523567 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -557.972716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390962 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -152.062 Base-Backbone interact. energy: 2.661 local terms energy: -137.289986 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -557.971317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.971317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600995 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -164.606 Base-Backbone interact. energy: 0.182 local terms energy: -129.846443 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -531.207766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221460 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -147.252 Base-Backbone interact. energy: 0.332 local terms energy: -121.929306 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.066 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -498.821172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.821172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779843 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -144.498 Base-Backbone interact. energy: 3.419 local terms energy: -119.715289 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -642.025678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.025678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.152981 (E_RNA) where: Base-Base interactions energy: -476.074 where: short stacking energy: -180.537 Base-Backbone interact. energy: -0.001 local terms energy: -166.077674 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -629.878757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.878757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.963244 (E_RNA) where: Base-Base interactions energy: -473.848 where: short stacking energy: -184.308 Base-Backbone interact. energy: -0.002 local terms energy: -156.746568 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.084 (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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -629.484215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.484215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.668727 (E_RNA) where: Base-Base interactions energy: -464.637 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.005 local terms energy: -165.026977 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -627.726244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.726244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.900882 (E_RNA) where: Base-Base interactions energy: -463.062 where: short stacking energy: -180.619 Base-Backbone interact. energy: -0.000 local terms energy: -164.838127 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.898 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -615.081277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.081277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.621581 (E_RNA) where: Base-Base interactions energy: -466.036 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.164 local terms energy: -149.421853 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -601.012356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399345 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.002 local terms energy: -153.506164 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -47.977 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -559.790980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390142 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -153.678 Base-Backbone interact. energy: 3.644 local terms energy: -141.034829 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.201592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463461 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -151.498 Base-Backbone interact. energy: 0.213 local terms energy: -138.369794 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -520.259148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.259148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668225 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -147.572 Base-Backbone interact. energy: 4.445 local terms energy: -132.261966 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -513.734828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144207 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -155.583 Base-Backbone interact. energy: 5.113 local terms energy: -115.563086 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -633.412455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.412455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.718153 (E_RNA) where: Base-Base interactions energy: -470.640 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.001 local terms energy: -163.076860 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -634.134347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.134347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.346551 (E_RNA) where: Base-Base interactions energy: -471.477 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.014 local terms energy: -162.855314 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -624.382705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.382705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.623421 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -179.463 Base-Backbone interact. energy: -0.001 local terms energy: -160.487806 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -52.233 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: 363 Temperature: 1.050000 Total energy: -626.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.521647 (E_RNA) where: Base-Base interactions energy: -467.960 where: short stacking energy: -179.921 Base-Backbone interact. energy: -0.125 local terms energy: -158.436446 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.772 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -605.406205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687230 (E_RNA) where: Base-Base interactions energy: -449.295 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.002 local terms energy: -156.995079 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.281 (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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -607.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.859654 (E_RNA) where: Base-Base interactions energy: -460.202 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.156 local terms energy: -147.501199 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -556.741640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610052 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -157.981 Base-Backbone interact. energy: 4.176 local terms energy: -137.751315 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -552.198874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706874 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.245 local terms energy: -137.844649 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -540.184763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650440 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -157.548 Base-Backbone interact. energy: 2.587 local terms energy: -121.491093 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -39.794 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -513.385887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632687 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.372 local terms energy: -129.696038 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -33.431 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -641.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.788246 (E_RNA) where: Base-Base interactions energy: -477.162 where: short stacking energy: -182.969 Base-Backbone interact. energy: -0.197 local terms energy: -164.429431 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -633.013927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.013927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.307407 (E_RNA) where: Base-Base interactions energy: -468.641 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.006 local terms energy: -164.660604 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.952 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -627.521371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.521371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.584757 (E_RNA) where: Base-Base interactions energy: -472.485 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.001 local terms energy: -157.433271 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -626.629565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.629565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.805257 (E_RNA) where: Base-Base interactions energy: -466.290 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.001 local terms energy: -160.514301 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -608.084562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.084562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309488 (E_RNA) where: Base-Base interactions energy: -459.622 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.004 local terms energy: -148.683504 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -613.716984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.063792 (E_RNA) where: Base-Base interactions energy: -461.555 where: short stacking energy: -181.417 Base-Backbone interact. energy: 0.316 local terms energy: -152.825648 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.585603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.585603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.926128 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.252 local terms energy: -143.044587 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -541.101707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192198 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.565 local terms energy: -135.440584 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -532.289572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588141 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.936 local terms energy: -138.266398 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -537.519200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.392223 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -150.116 Base-Backbone interact. energy: 1.350 local terms energy: -133.179399 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -652.603615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.603615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.719731 (E_RNA) where: Base-Base interactions energy: -481.852 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.122 local terms energy: -170.745553 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -637.737125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.737125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.933365 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -181.368 Base-Backbone interact. energy: -0.002 local terms energy: -162.487766 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -637.285810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.285810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.593576 (E_RNA) where: Base-Base interactions energy: -464.093 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.082 local terms energy: -173.418302 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -616.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.380596 (E_RNA) where: Base-Base interactions energy: -464.395 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.006 local terms energy: -151.979574 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -611.826221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.826221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182325 (E_RNA) where: Base-Base interactions energy: -451.501 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.483 local terms energy: -160.807529 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -604.488081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859908 (E_RNA) where: Base-Base interactions energy: -460.929 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.007 local terms energy: -143.924250 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -548.492596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923194 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.550 local terms energy: -142.024097 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -538.208959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436297 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -144.852 Base-Backbone interact. energy: 2.904 local terms energy: -132.576635 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -534.923353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678551 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -150.940 Base-Backbone interact. energy: -1.360 local terms energy: -120.411247 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -540.333129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482678 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -144.218 Base-Backbone interact. energy: 1.408 local terms energy: -137.268950 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -40.778 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: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -642.611427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.869803 (E_RNA) where: Base-Base interactions energy: -473.916 where: short stacking energy: -182.237 Base-Backbone interact. energy: -0.000 local terms energy: -168.953706 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -637.019899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.019899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.333899 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.156 local terms energy: -171.176975 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.785 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -629.674693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.674693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.840634 (E_RNA) where: Base-Base interactions energy: -471.994 where: short stacking energy: -181.052 Base-Backbone interact. energy: -0.003 local terms energy: -157.843695 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -629.472521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.472521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.635234 (E_RNA) where: Base-Base interactions energy: -469.553 where: short stacking energy: -180.808 Base-Backbone interact. energy: -0.003 local terms energy: -160.079691 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -614.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.589438 (E_RNA) where: Base-Base interactions energy: -457.257 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.006 local terms energy: -157.326637 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.246 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: 366 Temperature: 1.150000 Total energy: -611.815461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235759 (E_RNA) where: Base-Base interactions energy: -453.376 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.001 local terms energy: -158.858450 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -548.577673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472792 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -161.376 Base-Backbone interact. energy: 1.642 local terms energy: -126.277180 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.895 (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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -543.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498219 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -147.003 Base-Backbone interact. energy: 0.022 local terms energy: -138.177527 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -537.615446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046420 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -155.731 Base-Backbone interact. energy: 2.830 local terms energy: -131.273713 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -41.421 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -528.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803027 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.732 local terms energy: -131.323736 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -642.069579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.069579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.514471 (E_RNA) where: Base-Base interactions energy: -474.219 where: short stacking energy: -184.264 Base-Backbone interact. energy: -0.730 local terms energy: -167.565231 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.778 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -629.823025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.823025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.038025 (E_RNA) where: Base-Base interactions energy: -464.293 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.000 local terms energy: -165.745207 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -633.030136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.030136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.301779 (E_RNA) where: Base-Base interactions energy: -474.975 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.000 local terms energy: -158.326419 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -632.756410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.756410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.993541 (E_RNA) where: Base-Base interactions energy: -472.811 where: short stacking energy: -179.721 Base-Backbone interact. energy: -0.005 local terms energy: -160.177493 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -619.984241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.984241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241011 (E_RNA) where: Base-Base interactions energy: -464.259 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.001 local terms energy: -155.981148 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -613.644250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.644250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886965 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.004 local terms energy: -155.746835 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -558.371831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637156 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -159.329 Base-Backbone interact. energy: 1.676 local terms energy: -143.223727 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -530.993491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.993491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.652968 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.003 local terms energy: -132.435245 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -524.803566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.803566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.503593 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -146.778 Base-Backbone interact. energy: 0.580 local terms energy: -133.322822 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -35.702 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -542.959132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796246 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.161 local terms energy: -125.893257 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -649.977109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.977109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.104394 (E_RNA) where: Base-Base interactions energy: -475.819 where: short stacking energy: -188.479 Base-Backbone interact. energy: -0.000 local terms energy: -174.285219 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -620.687678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.687678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.091348 (E_RNA) where: Base-Base interactions energy: -460.833 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.044 local terms energy: -160.215258 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -630.476968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.476968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.733689 (E_RNA) where: Base-Base interactions energy: -469.805 where: short stacking energy: -180.818 Base-Backbone interact. energy: -0.001 local terms energy: -160.928383 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -629.960118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.960118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.131535 (E_RNA) where: Base-Base interactions energy: -458.053 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.000 local terms energy: -172.078052 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -603.149216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.675195 (E_RNA) where: Base-Base interactions energy: -452.181 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.574 local terms energy: -151.219962 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -613.391650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791044 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -186.162 Base-Backbone interact. energy: -0.290 local terms energy: -152.095047 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -539.346102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897945 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -162.452 Base-Backbone interact. energy: 1.917 local terms energy: -132.900600 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.552 (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: 368 Temperature: 1.250000 Total energy: -556.392182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525290 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.317 local terms energy: -136.703495 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -535.705836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.705836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031490 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.242 local terms energy: -127.741738 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -518.204168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.204168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.612060 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.522 local terms energy: -125.940195 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -644.225160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.225160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.621147 (E_RNA) where: Base-Base interactions energy: -477.969 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.124 local terms energy: -166.528495 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -634.694603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.694603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.898572 (E_RNA) where: Base-Base interactions energy: -471.896 where: short stacking energy: -181.156 Base-Backbone interact. energy: -0.000 local terms energy: -163.002076 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -620.424996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.424996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.824708 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.595453 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -605.959497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132148 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.576 local terms energy: -157.583420 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -613.789575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.789575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968407 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.000 local terms energy: -156.860439 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.029 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -602.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247185 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.003 local terms energy: -153.135203 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -553.824505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137550 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.052 local terms energy: -141.686824 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -547.742600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040605 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.283 local terms energy: -132.695428 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -538.938167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830777 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.241 local terms energy: -139.248362 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -510.596350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.139640 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.350 local terms energy: -124.964924 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -638.270737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.270737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.524112 (E_RNA) where: Base-Base interactions energy: -477.057 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.001 local terms energy: -161.466267 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.638 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -632.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.210028 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -181.903 Base-Backbone interact. energy: -0.000 local terms energy: -161.904988 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -617.237202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265643 (E_RNA) where: Base-Base interactions energy: -464.320 where: short stacking energy: -180.678 Base-Backbone interact. energy: -0.166 local terms energy: -156.442368 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -607.182342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382534 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.014 local terms energy: -154.941367 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -619.917452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.917452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.209069 (E_RNA) where: Base-Base interactions energy: -469.785 where: short stacking energy: -178.580 Base-Backbone interact. energy: -0.001 local terms energy: -150.737419 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -611.492656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.492656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876660 (E_RNA) where: Base-Base interactions energy: -458.119 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.122 local terms energy: -153.635654 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.934 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -549.475731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.475731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951689 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -153.310 Base-Backbone interact. energy: 0.977 local terms energy: -138.619975 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -553.920188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.920188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851000 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -155.474 Base-Backbone interact. energy: 1.562 local terms energy: -139.672579 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -550.203826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.842524 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -159.563 Base-Backbone interact. energy: -1.252 local terms energy: -131.403444 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -507.548939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.548939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985901 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -140.239 Base-Backbone interact. energy: 1.014 local terms energy: -129.675984 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -642.201230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.201230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796448 (E_RNA) where: Base-Base interactions energy: -477.751 where: short stacking energy: -183.398 Base-Backbone interact. energy: -0.002 local terms energy: -165.673363 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -633.617880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.617880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.754159 (E_RNA) where: Base-Base interactions energy: -470.183 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.130 local terms energy: -165.991828 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -629.818200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.818200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.964523 (E_RNA) where: Base-Base interactions energy: -462.106 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.011 local terms energy: -167.847888 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -617.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084043 (E_RNA) where: Base-Base interactions energy: -475.431 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.003 local terms energy: -142.650684 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -612.460225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.460225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.620934 (E_RNA) where: Base-Base interactions energy: -458.196 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.538 local terms energy: -153.886989 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -560.466250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130809 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.278 local terms energy: -145.109537 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -603.622949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085505 (E_RNA) where: Base-Base interactions energy: -459.162 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.001 local terms energy: -144.922916 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -567.674867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323691 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -156.071 Base-Backbone interact. energy: -1.234 local terms energy: -136.250504 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -531.433956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019895 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -133.156 Base-Backbone interact. energy: 1.244 local terms energy: -137.930398 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -38.576 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -519.019345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389039 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -147.221 Base-Backbone interact. energy: 0.028 local terms energy: -119.323295 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -630.386678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.386678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.666885 (E_RNA) where: Base-Base interactions energy: -467.762 where: short stacking energy: -181.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.240251 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -624.883564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.883564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.340056 (E_RNA) where: Base-Base interactions energy: -472.979 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.303990 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -629.823971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.823971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.932846 (E_RNA) where: Base-Base interactions energy: -467.370 where: short stacking energy: -178.702 Base-Backbone interact. energy: -1.151 local terms energy: -161.605743 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -614.175083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.175083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208400 (E_RNA) where: Base-Base interactions energy: -472.526 where: short stacking energy: -181.292 Base-Backbone interact. energy: -0.042 local terms energy: -141.640871 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -611.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.819675 (E_RNA) where: Base-Base interactions energy: -459.366 where: short stacking energy: -177.184 Base-Backbone interact. energy: -0.017 local terms energy: -152.436925 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -567.539371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186135 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -159.562 Base-Backbone interact. energy: 1.404 local terms energy: -147.138886 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -603.685771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.685771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784846 (E_RNA) where: Base-Base interactions energy: -453.195 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.164 local terms energy: -150.425957 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.610 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -558.102222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308320 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.786 local terms energy: -137.578329 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -528.507502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.507502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.490410 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -149.262 Base-Backbone interact. energy: 1.218 local terms energy: -120.974294 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -504.388014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.388014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.821940 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.264 local terms energy: -125.030319 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.627 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -646.357093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.357093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.451261 (E_RNA) where: Base-Base interactions energy: -485.739 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.280 local terms energy: -160.432268 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -637.118257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.118257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.297537 (E_RNA) where: Base-Base interactions energy: -468.634 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.001 local terms energy: -168.662199 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.666 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -624.324580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.324580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.369773 (E_RNA) where: Base-Base interactions energy: -470.572 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.045 local terms energy: -154.366189 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -621.962850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.962850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.285825 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.248 local terms energy: -161.132379 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -615.054961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.054961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.596471 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -183.384 Base-Backbone interact. energy: -0.159 local terms energy: -144.188550 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -608.481013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579077 (E_RNA) where: Base-Base interactions energy: -458.480 where: short stacking energy: -176.949 Base-Backbone interact. energy: -0.043 local terms energy: -150.056104 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -553.683641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856978 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -150.621 Base-Backbone interact. energy: 2.157 local terms energy: -143.002020 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -556.768716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225592 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.161 local terms energy: -141.474950 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -38.360 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -550.979230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.979230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532558 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.004 local terms energy: -126.095456 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -39.737 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -532.406874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847627 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -150.889 Base-Backbone interact. energy: 0.070 local terms energy: -137.068081 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -641.123232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.123232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.509421 (E_RNA) where: Base-Base interactions energy: -469.048 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.122 local terms energy: -172.339306 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -637.783569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.783569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.850812 (E_RNA) where: Base-Base interactions energy: -475.601 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.000 local terms energy: -162.249285 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -621.802709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.802709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.886471 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -179.881 Base-Backbone interact. energy: -0.321 local terms energy: -155.240136 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -621.972330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.972330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.271182 (E_RNA) where: Base-Base interactions energy: -461.637 where: short stacking energy: -176.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.634107 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.063 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: 374 Temperature: 1.100000 Total energy: -615.961066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.961066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055602 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.239 local terms energy: -160.735493 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.904 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -601.624008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104304 (E_RNA) where: Base-Base interactions energy: -459.974 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.009 local terms energy: -142.122132 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -554.161604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712496 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -157.130 Base-Backbone interact. energy: 1.273 local terms energy: -150.320442 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -41.457 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -546.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946222 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -152.548 Base-Backbone interact. energy: 0.968 local terms energy: -133.240983 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -524.995096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.995096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.600040 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.042 local terms energy: -142.603029 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -42.699 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -538.811254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826072 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.428 local terms energy: -132.826462 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -635.721054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.721054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.083711 (E_RNA) where: Base-Base interactions energy: -478.976 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.002 local terms energy: -157.106087 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.585 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -637.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.160538 (E_RNA) where: Base-Base interactions energy: -481.959 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.009 local terms energy: -156.191797 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -619.928085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.928085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.432011 (E_RNA) where: Base-Base interactions energy: -462.123 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.169 local terms energy: -158.140217 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -617.709752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.709752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.008261 (E_RNA) where: Base-Base interactions energy: -461.713 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.240 local terms energy: -156.055008 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.444 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -615.165764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.165764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743004 (E_RNA) where: Base-Base interactions energy: -464.457 where: short stacking energy: -186.694 Base-Backbone interact. energy: -0.041 local terms energy: -151.244919 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.665 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: 375 Temperature: 1.150000 Total energy: -606.727519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203015 (E_RNA) where: Base-Base interactions energy: -447.143 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.696 local terms energy: -159.363900 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.515 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -556.110119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586576 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -149.309 Base-Backbone interact. energy: 0.948 local terms energy: -144.271774 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -539.442506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549676 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -151.306 Base-Backbone interact. energy: 1.081 local terms energy: -132.187583 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -539.662114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249538 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.415 local terms energy: -124.491739 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -550.642639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916036 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -157.298 Base-Backbone interact. energy: 1.739 local terms energy: -144.170493 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -643.754202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.754202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.971482 (E_RNA) where: Base-Base interactions energy: -479.457 where: short stacking energy: -184.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.271982 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -638.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739760 (E_RNA) where: Base-Base interactions energy: -473.858 where: short stacking energy: -182.445 Base-Backbone interact. energy: -0.000 local terms energy: -164.882160 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.289 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -618.327969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.327969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953805 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.001 local terms energy: -156.575189 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -612.868455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.868455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185060 (E_RNA) where: Base-Base interactions energy: -454.804 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.615 local terms energy: -157.765517 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -48.899 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -610.407383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.407383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657116 (E_RNA) where: Base-Base interactions energy: -460.209 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.165 local terms energy: -150.282464 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.587 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -611.784281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924312 (E_RNA) where: Base-Base interactions energy: -457.573 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -154.349517 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -45.532 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -541.480213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080879 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.050 local terms energy: -141.963041 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -557.151713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724751 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -158.518 Base-Backbone interact. energy: 0.002 local terms energy: -128.917724 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -546.094982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.094982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796821 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.215 local terms energy: -131.697779 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -541.730205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177003 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -160.537 Base-Backbone interact. energy: 1.475 local terms energy: -125.283853 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -641.175213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.175213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.635477 (E_RNA) where: Base-Base interactions energy: -478.042 where: short stacking energy: -187.424 Base-Backbone interact. energy: -0.000 local terms energy: -163.887352 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -639.757158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.757158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.018366 (E_RNA) where: Base-Base interactions energy: -472.685 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.011 local terms energy: -167.321939 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -626.119975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.200357 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -179.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.841051 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -623.167410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.167410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.278315 (E_RNA) where: Base-Base interactions energy: -457.805 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.001 local terms energy: -165.471536 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.932 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -603.041119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166850 (E_RNA) where: Base-Base interactions energy: -451.864 where: short stacking energy: -178.466 Base-Backbone interact. energy: -0.003 local terms energy: -151.299969 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -560.719083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579234 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.045 local terms energy: -139.387488 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -605.539090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986681 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.127 local terms energy: -155.238591 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.440 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -557.691136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378300 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.059 local terms energy: -138.698797 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -44.167 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -521.935184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.687087 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -152.736 Base-Backbone interact. energy: -1.393 local terms energy: -120.669278 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -520.495915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.495915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671485 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.589 local terms energy: -128.058147 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -636.569004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.569004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.699965 (E_RNA) where: Base-Base interactions energy: -471.365 where: short stacking energy: -180.025 Base-Backbone interact. energy: -0.367 local terms energy: -165.258964 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -635.359842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.359842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.478277 (E_RNA) where: Base-Base interactions energy: -464.030 where: short stacking energy: -180.156 Base-Backbone interact. energy: -0.001 local terms energy: -171.447289 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.067 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -626.750838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.750838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.885049 (E_RNA) where: Base-Base interactions energy: -466.374 where: short stacking energy: -180.107 Base-Backbone interact. energy: -0.628 local terms energy: -159.883217 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -53.390 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -631.386966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.386966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.509437 (E_RNA) where: Base-Base interactions energy: -474.100 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.710 local terms energy: -158.177592 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -560.108894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924508 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.058 local terms energy: -133.933613 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -593.888091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222394 (E_RNA) where: Base-Base interactions energy: -450.869 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.044 local terms energy: -143.645363 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.334 (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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -595.024930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120598 (E_RNA) where: Base-Base interactions energy: -454.782 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.001 local terms energy: -140.337371 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.028106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488282 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -160.328 Base-Backbone interact. energy: 3.274 local terms energy: -133.648898 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -522.954102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.954102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.244837 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -149.877 Base-Backbone interact. energy: -1.405 local terms energy: -130.370364 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -516.621545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384785 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -145.374 Base-Backbone interact. energy: 1.642 local terms energy: -131.070808 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -644.558814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.558814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.851857 (E_RNA) where: Base-Base interactions energy: -473.016 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.001 local terms energy: -172.010285 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -633.964107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.964107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.150119 (E_RNA) where: Base-Base interactions energy: -479.083 where: short stacking energy: -177.671 Base-Backbone interact. energy: -0.500 local terms energy: -154.567612 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.578 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: 379 Temperature: 1.000000 Total energy: -633.325388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.325388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.810047 (E_RNA) where: Base-Base interactions energy: -463.998 where: short stacking energy: -179.736 Base-Backbone interact. energy: -0.124 local terms energy: -169.688807 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.859 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: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -622.624776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.624776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.794842 (E_RNA) where: Base-Base interactions energy: -466.629 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.000 local terms energy: -156.205269 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -567.552524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.552524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843547 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.274 local terms energy: -136.468056 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -606.263034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690661 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.001 local terms energy: -153.613469 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.258 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -574.829180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165989 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.005 local terms energy: -137.342598 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -44.158 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -529.380708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.419108 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -147.908 Base-Backbone interact. energy: 0.367 local terms energy: -133.705133 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -533.683935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062151 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -145.096 Base-Backbone interact. energy: -2.433 local terms energy: -129.441654 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -39.679 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -524.894673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981689 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.048 local terms energy: -136.072787 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -646.729793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.729793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.880339 (E_RNA) where: Base-Base interactions energy: -479.671 where: short stacking energy: -180.640 Base-Backbone interact. energy: -0.197 local terms energy: -167.012255 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -641.552625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.552625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.640968 (E_RNA) where: Base-Base interactions energy: -474.776 where: short stacking energy: -186.394 Base-Backbone interact. energy: -0.045 local terms energy: -167.464722 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -624.781317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.781317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.269885 (E_RNA) where: Base-Base interactions energy: -467.286 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.239 local terms energy: -158.496482 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -627.729403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.900160 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.044 local terms energy: -163.708685 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -610.526347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.526347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910163 (E_RNA) where: Base-Base interactions energy: -461.488 where: short stacking energy: -175.185 Base-Backbone interact. energy: -0.002 local terms energy: -149.419847 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.777 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -547.080178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.080178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561573 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.124 local terms energy: -135.218419 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -598.949173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271559 (E_RNA) where: Base-Base interactions energy: -455.960 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.005 local terms energy: -143.306278 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -48.219 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -534.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.144023 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -151.211 Base-Backbone interact. energy: 0.881 local terms energy: -133.322290 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -526.386198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.138817 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.595 local terms energy: -124.282713 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -558.199981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384487 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.416 local terms energy: -132.008842 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.465 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -639.878598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.878598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.945200 (E_RNA) where: Base-Base interactions energy: -482.692 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.002 local terms energy: -157.251316 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.706 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -631.012540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.012540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.241772 (E_RNA) where: Base-Base interactions energy: -466.282 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.317 local terms energy: -169.822976 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -626.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.676030 (E_RNA) where: Base-Base interactions energy: -471.068 where: short stacking energy: -181.741 Base-Backbone interact. energy: -0.004 local terms energy: -157.216321 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -617.176167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.176167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.393496 (E_RNA) where: Base-Base interactions energy: -467.735 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.029 local terms energy: -149.629925 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -48.938 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -619.372032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.372032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955006 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -179.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.818452 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.702 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -589.397965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628831 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.182 local terms energy: -146.824244 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -549.123250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.726584 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -154.401 Base-Backbone interact. energy: 5.450 local terms energy: -132.167286 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.603 (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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -535.053913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.592399 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -145.482 Base-Backbone interact. energy: 0.255 local terms energy: -141.219492 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -521.623930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.123775 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.200 local terms energy: -125.378161 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.406 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -546.392533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.036908 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.626 local terms energy: -126.338740 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -646.064759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.064759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.180434 (E_RNA) where: Base-Base interactions energy: -478.467 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.001 local terms energy: -167.712515 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -629.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.802051 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -179.456 Base-Backbone interact. energy: -0.002 local terms energy: -164.102596 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -634.740726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.740726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.987928 (E_RNA) where: Base-Base interactions energy: -471.408 where: short stacking energy: -180.659 Base-Backbone interact. energy: -0.015 local terms energy: -165.223903 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -617.227185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.227185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.506880 (E_RNA) where: Base-Base interactions energy: -470.391 where: short stacking energy: -182.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.115032 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -616.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443636 (E_RNA) where: Base-Base interactions energy: -465.169 where: short stacking energy: -180.197 Base-Backbone interact. energy: -0.126 local terms energy: -151.149468 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -616.474639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.474639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.665531 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -177.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.841931 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.819 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -555.928124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.599484 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.573 local terms energy: -139.820899 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -541.817307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898481 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.242 local terms energy: -137.002982 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -540.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610798 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -150.431 Base-Backbone interact. energy: -1.464 local terms energy: -127.804473 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -482.591901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.591901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.083784 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -135.437 Base-Backbone interact. energy: 0.245 local terms energy: -116.485064 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -643.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.282023 (E_RNA) where: Base-Base interactions energy: -472.391 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.007 local terms energy: -170.883466 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -52.205 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: 383 Temperature: 0.950000 Total energy: -640.706293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.706293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869115 (E_RNA) where: Base-Base interactions energy: -475.684 where: short stacking energy: -181.979 Base-Backbone interact. energy: -0.002 local terms energy: -167.766005 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -626.383563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.383563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.605044 (E_RNA) where: Base-Base interactions energy: -468.862 where: short stacking energy: -180.271 Base-Backbone interact. energy: -0.041 local terms energy: -157.896078 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -618.550922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.826423 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.122 local terms energy: -166.812318 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -617.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.498207 (E_RNA) where: Base-Base interactions energy: -464.549 where: short stacking energy: -178.422 Base-Backbone interact. energy: -0.581 local terms energy: -152.367903 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -596.685091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432903 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.002 local terms energy: -150.869546 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -564.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774422 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -157.489 Base-Backbone interact. energy: 7.805 local terms energy: -141.430060 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -568.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462579 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.561 local terms energy: -144.196321 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -43.273 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -529.295114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592224 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.014 local terms energy: -134.386453 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.661 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -476.436850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.436850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581442 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -134.526 Base-Backbone interact. energy: -1.184 local terms energy: -113.255580 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -642.135998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.135998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.191149 (E_RNA) where: Base-Base interactions energy: -479.863 where: short stacking energy: -185.035 Base-Backbone interact. energy: -0.000 local terms energy: -162.328055 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -635.908216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.908216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.022049 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.001 local terms energy: -162.052196 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -51.593 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: 384 Temperature: 1.000000 Total energy: -635.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.841221 (E_RNA) where: Base-Base interactions energy: -471.718 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.000 local terms energy: -164.122891 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -51.769 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: 384 Temperature: 1.050000 Total energy: -612.521930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.521930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.811074 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.005 local terms energy: -164.185647 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -620.370736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.370736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.505386 (E_RNA) where: Base-Base interactions energy: -459.105 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.001 local terms energy: -161.399599 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.648 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -609.021511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.021511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159242 (E_RNA) where: Base-Base interactions energy: -459.740 where: short stacking energy: -180.433 Base-Backbone interact. energy: -0.001 local terms energy: -149.417854 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.824 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: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -552.073940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418283 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -154.602 Base-Backbone interact. energy: 7.562 local terms energy: -137.478111 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -554.207141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524615 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.494 local terms energy: -138.758968 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -39.733 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: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -534.843514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178887 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.875 local terms energy: -147.441056 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -503.594133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990305 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -139.381 Base-Backbone interact. energy: 3.763 local terms energy: -126.069442 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -641.925728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.925728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.946303 (E_RNA) where: Base-Base interactions energy: -473.649 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.002 local terms energy: -168.295688 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -637.737886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.737886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.879415 (E_RNA) where: Base-Base interactions energy: -481.499 where: short stacking energy: -184.388 Base-Backbone interact. energy: -0.000 local terms energy: -156.380112 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.001 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -625.532408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.532408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.668175 (E_RNA) where: Base-Base interactions energy: -474.890 where: short stacking energy: -183.390 Base-Backbone interact. energy: -0.001 local terms energy: -150.776683 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -621.189763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.189763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.349043 (E_RNA) where: Base-Base interactions energy: -463.352 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.083 local terms energy: -157.914597 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -616.826010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.982593 (E_RNA) where: Base-Base interactions energy: -456.739 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.045 local terms energy: -160.199464 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -574.913927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330121 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -161.398 Base-Backbone interact. energy: 0.217 local terms energy: -144.273649 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -43.110 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -597.027147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.027147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183885 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.002 local terms energy: -148.653605 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -547.570655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818308 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -152.301 Base-Backbone interact. energy: 0.802 local terms energy: -127.650703 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -41.531 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -556.298354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.896080 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.928 local terms energy: -121.554950 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -502.405717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.405717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476419 (E_RNA) where: Base-Base interactions energy: -392.491 where: short stacking energy: -142.392 Base-Backbone interact. energy: 1.698 local terms energy: -112.683645 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -642.206856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.270116 (E_RNA) where: Base-Base interactions energy: -472.595 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.042 local terms energy: -169.633408 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -634.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.161162 (E_RNA) where: Base-Base interactions energy: -471.323 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.158 local terms energy: -162.680077 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.337 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -630.533971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.533971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.664717 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -181.461 Base-Backbone interact. energy: -0.332 local terms energy: -160.569456 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -627.150783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.371493 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.291 local terms energy: -164.094872 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -619.375166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.375166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.817028 (E_RNA) where: Base-Base interactions energy: -457.417 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.577 local terms energy: -161.854808 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.442 (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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -559.619346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614517 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -155.775 Base-Backbone interact. energy: 0.354 local terms energy: -146.732302 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -597.472386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912076 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.003 local terms energy: -153.387599 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.252 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -550.383290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069662 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -149.075 Base-Backbone interact. energy: 1.479 local terms energy: -136.999613 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -549.266993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.266993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000772 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -155.775 Base-Backbone interact. energy: 1.476 local terms energy: -127.174682 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -38.051 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -476.791592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.791592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338821 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -128.809 Base-Backbone interact. energy: 0.782 local terms energy: -124.453589 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -31.523 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -631.803266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.803266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941118 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.343 local terms energy: -170.077351 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -635.008837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.008837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.429048 (E_RNA) where: Base-Base interactions energy: -464.885 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.075 local terms energy: -170.468896 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -623.953946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.953946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.104526 (E_RNA) where: Base-Base interactions energy: -470.277 where: short stacking energy: -180.313 Base-Backbone interact. energy: -0.001 local terms energy: -153.826125 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -609.559612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.559612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821416 (E_RNA) where: Base-Base interactions energy: -460.669 where: short stacking energy: -179.400 Base-Backbone interact. energy: -0.005 local terms energy: -149.147579 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -605.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226651 (E_RNA) where: Base-Base interactions energy: -459.388 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.043 local terms energy: -146.795830 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.560 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -605.409310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648316 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -155.839209 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.835473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.835473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990687 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -163.754 Base-Backbone interact. energy: 2.118 local terms energy: -136.956388 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -38.608 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -541.748197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.748197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128773 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.639 local terms energy: -132.829642 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -536.135338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.135338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955288 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -148.809 Base-Backbone interact. energy: 0.758 local terms energy: -130.894736 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -474.140124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.140124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929852 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -127.743 Base-Backbone interact. energy: 1.201 local terms energy: -106.528062 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -640.163921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.163921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.710076 (E_RNA) where: Base-Base interactions energy: -470.315 where: short stacking energy: -182.377 Base-Backbone interact. energy: -0.001 local terms energy: -170.394989 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -631.225706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.225706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.429567 (E_RNA) where: Base-Base interactions energy: -464.805 where: short stacking energy: -175.188 Base-Backbone interact. energy: -0.005 local terms energy: -166.619215 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -621.508979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.508979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.760223 (E_RNA) where: Base-Base interactions energy: -459.494 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.001 local terms energy: -162.265141 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -618.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.706165 (E_RNA) where: Base-Base interactions energy: -462.669 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.001 local terms energy: -156.036185 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -620.641592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.641592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.903327 (E_RNA) where: Base-Base interactions energy: -451.917 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.001 local terms energy: -168.985591 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -52.229 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -614.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.510395 (E_RNA) where: Base-Base interactions energy: -450.688 where: short stacking energy: -169.363 Base-Backbone interact. energy: 0.571 local terms energy: -164.393668 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.879 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -564.873459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155014 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.097 local terms energy: -136.763886 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.132 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -543.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.914218 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -151.181 Base-Backbone interact. energy: 0.885 local terms energy: -136.127447 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 2.962 (S_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: 388 Temperature: 1.300000 Total energy: -479.739686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.739686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499392 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -138.854 Base-Backbone interact. energy: 2.045 local terms energy: -112.158481 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -31.435 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -531.807377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.807377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409440 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -155.934 Base-Backbone interact. energy: -1.013 local terms energy: -120.789945 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 2.602 (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: 389 Temperature: 0.900000 Total energy: -638.088608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.088608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.171985 (E_RNA) where: Base-Base interactions energy: -470.483 where: short stacking energy: -181.117 Base-Backbone interact. energy: -0.000 local terms energy: -167.689049 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -630.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.345116 (E_RNA) where: Base-Base interactions energy: -468.743 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.754 local terms energy: -160.848010 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.197 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: 389 Temperature: 1.000000 Total energy: -627.662889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.662889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.966771 (E_RNA) where: Base-Base interactions energy: -460.868 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.041 local terms energy: -167.057137 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -623.090967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.090967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.411222 (E_RNA) where: Base-Base interactions energy: -459.572 where: short stacking energy: -180.366 Base-Backbone interact. energy: -0.076 local terms energy: -163.762651 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.643 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -623.239666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.239666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.421416 (E_RNA) where: Base-Base interactions energy: -467.403 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.000 local terms energy: -156.018579 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -606.034151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695524 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.030 local terms energy: -163.235931 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -562.892791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069206 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.264 local terms energy: -129.271856 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -492.395825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.797721 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -132.491 Base-Backbone interact. energy: 2.223 local terms energy: -113.274713 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -536.214112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195006 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -148.982 Base-Backbone interact. energy: 3.449 local terms energy: -126.401559 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -535.212291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.212291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840389 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.647 local terms energy: -133.793032 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -633.452983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.687486 (E_RNA) where: Base-Base interactions energy: -472.979 where: short stacking energy: -179.630 Base-Backbone interact. energy: -0.527 local terms energy: -160.182131 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -636.198046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.198046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.317420 (E_RNA) where: Base-Base interactions energy: -470.638 where: short stacking energy: -177.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.678882 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -629.665471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.665471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.758118 (E_RNA) where: Base-Base interactions energy: -465.883 where: short stacking energy: -181.945 Base-Backbone interact. energy: -0.290 local terms energy: -163.585339 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -632.211507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.211507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.355435 (E_RNA) where: Base-Base interactions energy: -471.546 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.017 local terms energy: -160.792893 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.808 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -615.132625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.132625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.452126 (E_RNA) where: Base-Base interactions energy: -460.084 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.158 local terms energy: -155.210638 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.543 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -616.107781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.107781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300798 (E_RNA) where: Base-Base interactions energy: -459.286 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.005 local terms energy: -157.017142 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -549.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942548 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.682 local terms energy: -142.069017 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -507.899440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448535 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.854 local terms energy: -120.304599 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -538.066023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775366 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.264 local terms energy: -136.011921 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -512.460118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.799425 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -144.998 Base-Backbone interact. energy: 0.506 local terms energy: -122.292197 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -628.989181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.989181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.109337 (E_RNA) where: Base-Base interactions energy: -461.344 where: short stacking energy: -178.143 Base-Backbone interact. energy: -0.001 local terms energy: -167.764281 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -636.965028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.965028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.081486 (E_RNA) where: Base-Base interactions energy: -469.173 where: short stacking energy: -183.838 Base-Backbone interact. energy: -0.289 local terms energy: -167.619485 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -633.568980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.568980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.731735 (E_RNA) where: Base-Base interactions energy: -466.921 where: short stacking energy: -178.597 Base-Backbone interact. energy: -0.000 local terms energy: -166.810469 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.896 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -622.576992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.576992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.248956 (E_RNA) where: Base-Base interactions energy: -457.124 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.553 local terms energy: -165.571982 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.983 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -599.604863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312666 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -178.413 Base-Backbone interact. energy: 0.469 local terms energy: -148.837206 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -49.838 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.523962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239544 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.311 local terms energy: -141.638917 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -609.936553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.169141 (E_RNA) where: Base-Base interactions energy: -457.553 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.004 local terms energy: -152.612013 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -551.124636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350958 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -154.050 Base-Backbone interact. energy: 0.814 local terms energy: -127.014457 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -530.065799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826177 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -146.245 Base-Backbone interact. energy: 2.416 local terms energy: -131.927222 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -528.352947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188368 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -153.471 Base-Backbone interact. energy: -1.026 local terms energy: -130.199015 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -643.549882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.549882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.882864 (E_RNA) where: Base-Base interactions energy: -477.430 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.005 local terms energy: -166.448422 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -622.293371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.293371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.539904 (E_RNA) where: Base-Base interactions energy: -470.778 where: short stacking energy: -178.724 Base-Backbone interact. energy: -0.239 local terms energy: -151.522698 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -630.960806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.960806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.215615 (E_RNA) where: Base-Base interactions energy: -470.023 where: short stacking energy: -179.669 Base-Backbone interact. energy: -0.280 local terms energy: -160.912409 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -625.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.696585 (E_RNA) where: Base-Base interactions energy: -463.254 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.003 local terms energy: -162.439570 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.311 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -582.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501400 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.002 local terms energy: -145.834159 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -600.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364177 (E_RNA) where: Base-Base interactions energy: -450.849 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.181 local terms energy: -150.334300 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -560.289360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650705 (E_RNA) where: Base-Base interactions energy: -436.250 where: short stacking energy: -160.750 Base-Backbone interact. energy: 3.984 local terms energy: -128.487096 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -610.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703129 (E_RNA) where: Base-Base interactions energy: -461.186 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.005 local terms energy: -149.511638 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -550.659705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639755 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -160.532 Base-Backbone interact. energy: 1.384 local terms energy: -129.140106 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.980 (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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -523.422736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565300 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.269 local terms energy: -120.903734 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -635.492361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.492361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.798142 (E_RNA) where: Base-Base interactions energy: -473.881 where: short stacking energy: -178.388 Base-Backbone interact. energy: -0.000 local terms energy: -161.917322 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.501 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -633.083657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.083657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.198666 (E_RNA) where: Base-Base interactions energy: -466.213 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.001 local terms energy: -166.984275 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -628.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.945989 (E_RNA) where: Base-Base interactions energy: -466.190 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.001 local terms energy: -162.754941 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.053 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -636.583629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.583629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.770813 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -182.411 Base-Backbone interact. energy: -0.004 local terms energy: -163.528411 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.274 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -601.050354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449473 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.001 local terms energy: -145.083779 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -599.915778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364520 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.071 local terms energy: -142.346922 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -545.658113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579142 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.143 local terms energy: -131.701808 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -34.605 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.148695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757325 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.882 local terms energy: -123.532199 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -572.053849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.711703 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.367 local terms energy: -143.704834 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -518.351566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.351566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.448346 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -150.487 Base-Backbone interact. energy: 1.461 local terms energy: -124.871148 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -646.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.307020 (E_RNA) where: Base-Base interactions energy: -485.162 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.575 local terms energy: -160.570552 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -630.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.161566 (E_RNA) where: Base-Base interactions energy: -468.342 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.002 local terms energy: -162.817561 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -622.503593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.503593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963110 (E_RNA) where: Base-Base interactions energy: -459.564 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.001 local terms energy: -163.398111 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -49.558 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -623.078282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.078282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359761 (E_RNA) where: Base-Base interactions energy: -460.748 where: short stacking energy: -178.180 Base-Backbone interact. energy: -0.576 local terms energy: -162.036416 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -610.479777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.479777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.868921 (E_RNA) where: Base-Base interactions energy: -455.592 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.042 local terms energy: -155.234391 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.455 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -603.051011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496007 (E_RNA) where: Base-Base interactions energy: -463.344 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.280 local terms energy: -139.871750 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -533.067468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.067468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.948732 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -149.299 Base-Backbone interact. energy: 0.279 local terms energy: -126.818802 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -36.958 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -541.615945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.615945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837271 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -162.079 Base-Backbone interact. energy: 6.625 local terms energy: -127.354555 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -36.951 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -516.290403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.290403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853767 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -147.656 Base-Backbone interact. energy: 2.341 local terms energy: -136.905872 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -568.116400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362512 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.001 local terms energy: -136.222396 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -640.809073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.809073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.164531 (E_RNA) where: Base-Base interactions energy: -479.952 where: short stacking energy: -183.888 Base-Backbone interact. energy: -0.658 local terms energy: -160.555097 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -639.734177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.734177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.214970 (E_RNA) where: Base-Base interactions energy: -470.423 where: short stacking energy: -185.694 Base-Backbone interact. energy: -0.000 local terms energy: -169.791900 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -623.210294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.210294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.461574 (E_RNA) where: Base-Base interactions energy: -469.108 where: short stacking energy: -179.173 Base-Backbone interact. energy: -0.001 local terms energy: -154.352652 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -625.173528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.173528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.361463 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -180.679 Base-Backbone interact. energy: -0.575 local terms energy: -161.528732 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -620.096624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.096624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250864 (E_RNA) where: Base-Base interactions energy: -456.020 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.042 local terms energy: -164.188838 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -598.838248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.979742 (E_RNA) where: Base-Base interactions energy: -453.754 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.001 local terms energy: -145.224751 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -544.481771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079555 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.084 local terms energy: -140.864173 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.154 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: 395 Temperature: 1.250000 Total energy: -539.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401225 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.926 local terms energy: -136.442392 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -540.610259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431470 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -154.576 Base-Backbone interact. energy: 2.052 local terms energy: -131.420183 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -42.212 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -576.011473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271106 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.002 local terms energy: -130.845600 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -639.365776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.365776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.587043 (E_RNA) where: Base-Base interactions energy: -471.013 where: short stacking energy: -184.943 Base-Backbone interact. energy: -0.127 local terms energy: -168.446795 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.830 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: 396 Temperature: 0.950000 Total energy: -627.556159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.556159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.688799 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -182.068 Base-Backbone interact. energy: -0.001 local terms energy: -159.221406 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -614.601962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.941256 (E_RNA) where: Base-Base interactions energy: -462.158 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.001 local terms energy: -152.782070 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -626.227655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.227655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.383753 (E_RNA) where: Base-Base interactions energy: -466.335 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.047954 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -48.813 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -624.396679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.396679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.595169 (E_RNA) where: Base-Base interactions energy: -468.818 where: short stacking energy: -177.079 Base-Backbone interact. energy: -0.000 local terms energy: -155.776402 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -604.211180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.399698 (E_RNA) where: Base-Base interactions energy: -463.413 where: short stacking energy: -179.809 Base-Backbone interact. energy: -0.239 local terms energy: -140.748101 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -46.920 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -571.725199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355072 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -160.080 Base-Backbone interact. energy: 3.246 local terms energy: -151.858132 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -562.803408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179480 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -154.898 Base-Backbone interact. energy: 1.208 local terms energy: -145.612647 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -43.126 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -576.590618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176189 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.002 local terms energy: -149.875167 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -517.937375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988273 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.593 local terms energy: -117.972328 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -643.498791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.498791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.728811 (E_RNA) where: Base-Base interactions energy: -470.001 where: short stacking energy: -178.784 Base-Backbone interact. energy: -0.576 local terms energy: -173.151759 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -625.093613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.093613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.283652 (E_RNA) where: Base-Base interactions energy: -464.768 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.011 local terms energy: -160.767936 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -623.160905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.160905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.494606 (E_RNA) where: Base-Base interactions energy: -465.576 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.917638 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -634.749477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.749477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.925874 (E_RNA) where: Base-Base interactions energy: -470.032 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.010 local terms energy: -164.884078 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -611.059246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.493573 (E_RNA) where: Base-Base interactions energy: -462.035 where: short stacking energy: -179.122 Base-Backbone interact. energy: -0.001 local terms energy: -149.457379 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -609.598533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.598533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670671 (E_RNA) where: Base-Base interactions energy: -460.815 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.132 local terms energy: -149.520427 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -570.851108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426967 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -157.070 Base-Backbone interact. energy: 0.701 local terms energy: -144.088752 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -604.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436531 (E_RNA) where: Base-Base interactions energy: -450.237 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.028 local terms energy: -154.321928 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -514.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.965057 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.527 local terms energy: -123.661413 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -524.769137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.769137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.763238 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.051 local terms energy: -131.427298 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -649.189076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.189076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.379654 (E_RNA) where: Base-Base interactions energy: -477.968 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.000 local terms energy: -171.411520 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.064 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -629.656437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.656437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.838434 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -179.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.714539 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -615.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434999 (E_RNA) where: Base-Base interactions energy: -462.976 where: short stacking energy: -177.034 Base-Backbone interact. energy: -0.618 local terms energy: -151.840558 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.923 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -622.997892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.997892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.429614 (E_RNA) where: Base-Base interactions energy: -463.606 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.001 local terms energy: -159.823015 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -608.558352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930538 (E_RNA) where: Base-Base interactions energy: -462.525 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.175 local terms energy: -146.607322 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -604.886996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.886996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653057 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.698 local terms energy: -155.502006 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.320 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -595.260577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.260577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649794 (E_RNA) where: Base-Base interactions energy: -453.526 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.576 local terms energy: -142.406127 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -545.833435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526243 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -160.732 Base-Backbone interact. energy: 1.542 local terms energy: -131.459171 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -41.983 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -533.079334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.079334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.974524 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.721 local terms energy: -123.727623 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.379 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -509.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358352 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -134.645 Base-Backbone interact. energy: 1.284 local terms energy: -119.369532 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -40.046 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -636.511180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.511180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.908735 (E_RNA) where: Base-Base interactions energy: -470.862 where: short stacking energy: -180.371 Base-Backbone interact. energy: -0.279 local terms energy: -165.767540 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -627.547557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.547557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.743143 (E_RNA) where: Base-Base interactions energy: -472.137 where: short stacking energy: -182.478 Base-Backbone interact. energy: -0.157 local terms energy: -155.449821 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.812 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -622.106843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.106843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.315051 (E_RNA) where: Base-Base interactions energy: -461.092 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.003 local terms energy: -161.220277 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.893 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -617.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.965612 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.084 local terms energy: -165.998333 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -607.542961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002039 (E_RNA) where: Base-Base interactions energy: -460.929 where: short stacking energy: -176.759 Base-Backbone interact. energy: -0.005 local terms energy: -147.067631 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -606.247600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.247600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563352 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.603 local terms energy: -161.162909 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -613.182131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.182131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664761 (E_RNA) where: Base-Base interactions energy: -459.376 where: short stacking energy: -179.884 Base-Backbone interact. energy: -0.003 local terms energy: -154.285938 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -541.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.538961 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -155.403 Base-Backbone interact. energy: 0.074 local terms energy: -132.737269 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.965 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -536.569514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736616 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -142.439 Base-Backbone interact. energy: 0.521 local terms energy: -136.969300 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -513.477927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464771 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.376 local terms energy: -129.499339 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -635.352961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.352961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.493467 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -178.574 Base-Backbone interact. energy: -0.828 local terms energy: -169.695941 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -637.173757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.173757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.328109 (E_RNA) where: Base-Base interactions energy: -477.070 where: short stacking energy: -184.229 Base-Backbone interact. energy: -0.156 local terms energy: -160.101865 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.144 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -622.906795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.906795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.986499 (E_RNA) where: Base-Base interactions energy: -467.651 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.157 local terms energy: -155.179166 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -622.313013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.431230 (E_RNA) where: Base-Base interactions energy: -462.773 where: short stacking energy: -178.651 Base-Backbone interact. energy: -0.004 local terms energy: -159.783584 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -604.039449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.039449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185308 (E_RNA) where: Base-Base interactions energy: -464.717 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.280 local terms energy: -143.527274 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -608.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799236 (E_RNA) where: Base-Base interactions energy: -451.297 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.595 local terms energy: -156.907218 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -52.050 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -586.911637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795873 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.225 local terms energy: -152.998101 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -546.988649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795547 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.535 local terms energy: -135.194965 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -546.938269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722635 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -156.686 Base-Backbone interact. energy: 4.129 local terms energy: -137.286743 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -40.358 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -540.862244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285697 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.694 local terms energy: -139.236405 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -645.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.242849 (E_RNA) where: Base-Base interactions energy: -471.317 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.290 local terms energy: -173.635344 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -52.406 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -635.206694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.206694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436039 (E_RNA) where: Base-Base interactions energy: -468.129 where: short stacking energy: -180.803 Base-Backbone interact. energy: -0.000 local terms energy: -167.306606 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -623.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.024393 (E_RNA) where: Base-Base interactions energy: -468.390 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.045 local terms energy: -158.981920 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -626.198710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.282651 (E_RNA) where: Base-Base interactions energy: -461.751 where: short stacking energy: -177.476 Base-Backbone interact. energy: -0.213 local terms energy: -164.318135 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -610.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405553 (E_RNA) where: Base-Base interactions energy: -454.033 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.000 local terms energy: -156.372790 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -604.327942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867964 (E_RNA) where: Base-Base interactions energy: -458.570 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.216 local terms energy: -146.081728 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.723 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -597.603448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.603448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807107 (E_RNA) where: Base-Base interactions energy: -448.765 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.127 local terms energy: -148.914840 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -551.643495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658985 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -154.657 Base-Backbone interact. energy: 0.371 local terms energy: -138.295815 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.473 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -540.440028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716983 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -146.181 Base-Backbone interact. energy: -1.813 local terms energy: -126.667142 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -522.942365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629384 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.494 local terms energy: -132.321528 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -41.379 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -641.622615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.622615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.817131 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -186.099 Base-Backbone interact. energy: -0.502 local terms energy: -162.453776 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -637.362287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.362287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.460870 (E_RNA) where: Base-Base interactions energy: -475.259 where: short stacking energy: -182.611 Base-Backbone interact. energy: -0.165 local terms energy: -162.036997 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.233 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -631.576553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.576553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.605214 (E_RNA) where: Base-Base interactions energy: -470.670 where: short stacking energy: -179.719 Base-Backbone interact. energy: -0.001 local terms energy: -160.933982 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -608.525165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994858 (E_RNA) where: Base-Base interactions energy: -456.413 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.828423 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -633.947871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.947871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066104 (E_RNA) where: Base-Base interactions energy: -475.445 where: short stacking energy: -181.080 Base-Backbone interact. energy: -0.575 local terms energy: -158.237863 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -599.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870540 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.412 local terms energy: -158.601695 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -585.859040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214859 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.922 local terms energy: -143.783615 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -555.202899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471833 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.650 local terms energy: -141.970852 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -537.132469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.132469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365763 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -152.450 Base-Backbone interact. energy: 1.540 local terms energy: -141.959895 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -535.140354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.140354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779916 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -143.559 Base-Backbone interact. energy: -1.304 local terms energy: -130.391095 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -34.164 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -644.978009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.292244 (E_RNA) where: Base-Base interactions energy: -480.899 where: short stacking energy: -185.190 Base-Backbone interact. energy: -0.284 local terms energy: -164.108710 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.938 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: 403 Temperature: 0.950000 Total energy: -633.172868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.172868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.343890 (E_RNA) where: Base-Base interactions energy: -469.718 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.000 local terms energy: -163.625383 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -629.250923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.250923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.497704 (E_RNA) where: Base-Base interactions energy: -469.622 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.008 local terms energy: -159.867753 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.852 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -621.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.684074 (E_RNA) where: Base-Base interactions energy: -464.115 where: short stacking energy: -177.205 Base-Backbone interact. energy: -0.043 local terms energy: -157.526751 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.349 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -609.334972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410916 (E_RNA) where: Base-Base interactions energy: -459.249 where: short stacking energy: -177.137 Base-Backbone interact. energy: -0.002 local terms energy: -151.305189 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -609.427921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.427921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777894 (E_RNA) where: Base-Base interactions energy: -462.179 where: short stacking energy: -183.529 Base-Backbone interact. energy: -0.042 local terms energy: -147.557003 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -597.081254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281459 (E_RNA) where: Base-Base interactions energy: -455.977 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.002 local terms energy: -141.302934 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -550.473469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.473469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023444 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.757 local terms energy: -126.404768 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -541.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071369 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -153.875 Base-Backbone interact. energy: 0.439 local terms energy: -132.529816 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -514.868560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.868560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.538752 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -140.179 Base-Backbone interact. energy: 0.186 local terms energy: -128.595973 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -645.737800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.737800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.843932 (E_RNA) where: Base-Base interactions energy: -478.936 where: short stacking energy: -183.067 Base-Backbone interact. energy: -0.000 local terms energy: -166.907677 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -52.724 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: 404 Temperature: 0.950000 Total energy: -623.818367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.818367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.953043 (E_RNA) where: Base-Base interactions energy: -473.875 where: short stacking energy: -180.706 Base-Backbone interact. energy: -0.001 local terms energy: -150.076672 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -624.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.306542 (E_RNA) where: Base-Base interactions energy: -467.768 where: short stacking energy: -179.722 Base-Backbone interact. energy: -0.001 local terms energy: -157.538053 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.578 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: 404 Temperature: 1.050000 Total energy: -617.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.609840 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.043 local terms energy: -158.145337 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -604.293832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437683 (E_RNA) where: Base-Base interactions energy: -454.565 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.001 local terms energy: -149.871952 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -605.742787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.742787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947058 (E_RNA) where: Base-Base interactions energy: -456.828 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.577 local terms energy: -148.542410 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.685 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -600.230915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630051 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.000 local terms energy: -154.291651 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.410 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -539.498382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.070206 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.550 local terms energy: -125.129872 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -9.136 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -532.361979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.361979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.953643 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -150.123 Base-Backbone interact. energy: 2.201 local terms energy: -140.208994 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -505.961735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.961735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369808 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -135.299 Base-Backbone interact. energy: 1.304 local terms energy: -131.745670 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 7.408 (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: 405 Temperature: 0.900000 Total energy: -638.378660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.723237 (E_RNA) where: Base-Base interactions energy: -473.347 where: short stacking energy: -181.035 Base-Backbone interact. energy: -0.082 local terms energy: -165.294551 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -635.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.275406 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -178.356 Base-Backbone interact. energy: -0.587 local terms energy: -160.680802 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -633.343248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.343248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.486125 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.042 local terms energy: -164.042355 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.839 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: 405 Temperature: 1.050000 Total energy: -620.671037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.671037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.775236 (E_RNA) where: Base-Base interactions energy: -458.091 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.007 local terms energy: -162.676685 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.912 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -605.113147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.113147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291111 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.322 local terms energy: -158.371091 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -605.524613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.524613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786566 (E_RNA) where: Base-Base interactions energy: -456.693 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.001 local terms energy: -149.092601 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -603.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.575416 (E_RNA) where: Base-Base interactions energy: -447.845 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.044 local terms energy: -155.686950 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -567.891474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383190 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.151 local terms energy: -148.096982 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -39.919 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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -545.150723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740869 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.293 local terms energy: -132.559329 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -528.267664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347376 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.200 local terms energy: -122.864382 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -639.032196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.032196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197156 (E_RNA) where: Base-Base interactions energy: -474.682 where: short stacking energy: -182.076 Base-Backbone interact. energy: -0.042 local terms energy: -164.472784 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.419 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -640.661621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.661621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790695 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.082 local terms energy: -163.013416 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.894 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: 406 Temperature: 1.000000 Total energy: -622.467238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.467238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.571471 (E_RNA) where: Base-Base interactions energy: -466.864 where: short stacking energy: -182.237 Base-Backbone interact. energy: -0.001 local terms energy: -155.706700 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -620.398754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.398754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.777791 (E_RNA) where: Base-Base interactions energy: -459.901 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.580 local terms energy: -160.296834 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -605.586847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225257 (E_RNA) where: Base-Base interactions energy: -455.061 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.000 local terms energy: -151.163665 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -597.410255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728747 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.004 local terms energy: -152.970587 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -565.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004138 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.988 local terms energy: -136.869517 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -605.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490679 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -176.366 Base-Backbone interact. energy: -0.001 local terms energy: -155.523114 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -536.340999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443274 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.376 local terms energy: -130.703892 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -520.252382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.623017 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -142.668 Base-Backbone interact. energy: 1.050 local terms energy: -124.821443 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -641.803252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.803252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.851536 (E_RNA) where: Base-Base interactions energy: -475.793 where: short stacking energy: -180.618 Base-Backbone interact. energy: -0.185 local terms energy: -165.873834 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.190 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -633.414237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.414237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.681325 (E_RNA) where: Base-Base interactions energy: -470.559 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.123 local terms energy: -162.999230 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -50.122 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -634.471716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.471716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.713094 (E_RNA) where: Base-Base interactions energy: -469.123 where: short stacking energy: -178.290 Base-Backbone interact. energy: -0.122 local terms energy: -165.468588 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.030 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -614.734833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.734833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.003275 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.048 local terms energy: -156.698626 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.233 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -605.850868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997203 (E_RNA) where: Base-Base interactions energy: -457.457 where: short stacking energy: -177.333 Base-Backbone interact. energy: -0.197 local terms energy: -148.343403 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -574.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856677 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -165.599 Base-Backbone interact. energy: 1.034 local terms energy: -143.771752 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -585.853552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.011268 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.044 local terms energy: -135.091534 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -592.362144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598198 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -152.342352 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -531.778671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542752 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -145.097 Base-Backbone interact. energy: 2.584 local terms energy: -129.774083 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -524.906527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392439 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.007 local terms energy: -124.939527 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -632.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.902313 (E_RNA) where: Base-Base interactions energy: -461.330 where: short stacking energy: -181.729 Base-Backbone interact. energy: -0.272 local terms energy: -171.361006 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -635.297124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.297124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.428614 (E_RNA) where: Base-Base interactions energy: -467.679 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.160 local terms energy: -167.589738 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.369 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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -623.860232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.860232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.904608 (E_RNA) where: Base-Base interactions energy: -471.508 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.004 local terms energy: -152.392563 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.580 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -616.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.254480 (E_RNA) where: Base-Base interactions energy: -457.577 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.403 local terms energy: -158.274393 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -612.142458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222562 (E_RNA) where: Base-Base interactions energy: -462.393 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.044 local terms energy: -149.785859 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.346520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005126 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -161.669 Base-Backbone interact. energy: -1.230 local terms energy: -150.684107 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -593.756734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092384 (E_RNA) where: Base-Base interactions energy: -457.278 where: short stacking energy: -175.592 Base-Backbone interact. energy: -0.003 local terms energy: -136.811119 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -588.941477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362351 (E_RNA) where: Base-Base interactions energy: -456.940 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.001 local terms energy: -134.741226 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -544.614909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580356 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.138 local terms energy: -138.464954 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -518.699237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371390 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -142.640 Base-Backbone interact. energy: 0.421 local terms energy: -128.762224 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -637.075346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.075346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.288413 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.011 local terms energy: -159.615601 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -628.700552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.700552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.774953 (E_RNA) where: Base-Base interactions energy: -475.349 where: short stacking energy: -184.143 Base-Backbone interact. energy: -0.001 local terms energy: -153.425487 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -620.826000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.826000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.051676 (E_RNA) where: Base-Base interactions energy: -461.430 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.073 local terms energy: -159.548564 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -619.665507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.665507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.969974 (E_RNA) where: Base-Base interactions energy: -462.169 where: short stacking energy: -178.331 Base-Backbone interact. energy: -0.003 local terms energy: -157.798029 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -608.214283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.214283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535660 (E_RNA) where: Base-Base interactions energy: -452.846 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.001 local terms energy: -155.687928 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -605.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788722 (E_RNA) where: Base-Base interactions energy: -456.904 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.001 local terms energy: -148.909254 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949765 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -154.788 Base-Backbone interact. energy: 1.481 local terms energy: -141.457292 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -594.043765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120362 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.578 local terms energy: -147.090640 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -520.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.384075 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -153.963 Base-Backbone interact. energy: 1.175 local terms energy: -122.826015 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -500.598706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.598706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220702 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.099 local terms energy: -118.000449 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -36.839 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -639.846250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.846250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.050785 (E_RNA) where: Base-Base interactions energy: -474.619 where: short stacking energy: -180.125 Base-Backbone interact. energy: -0.002 local terms energy: -165.429563 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.004 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: 410 Temperature: 0.950000 Total energy: -633.376440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.376440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.552921 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -184.752 Base-Backbone interact. energy: -0.158 local terms energy: -158.567772 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.655 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -625.003632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.003632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.070198 (E_RNA) where: Base-Base interactions energy: -462.853 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.002 local terms energy: -162.216075 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -616.490698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.759530 (E_RNA) where: Base-Base interactions energy: -455.927 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.125 local terms energy: -160.707443 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -602.103184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558162 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.001 local terms energy: -157.720101 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.574 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -597.765367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251624 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -146.231060 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.890 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -583.155094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345222 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.241 local terms energy: -142.497351 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -46.577 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: 410 Temperature: 1.250000 Total energy: -541.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.225834 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -154.657 Base-Backbone interact. energy: 2.123 local terms energy: -130.879122 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -514.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391567 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -136.148 Base-Backbone interact. energy: 0.345 local terms energy: -129.072930 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.985 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -534.380164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394349 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -154.358 Base-Backbone interact. energy: 0.068 local terms energy: -131.299381 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 5.014 (S_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: 411 Temperature: 0.900000 Total energy: -639.743116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.743116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.976533 (E_RNA) where: Base-Base interactions energy: -471.675 where: short stacking energy: -182.277 Base-Backbone interact. energy: -0.000 local terms energy: -168.300948 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -635.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.960605 (E_RNA) where: Base-Base interactions energy: -472.140 where: short stacking energy: -180.105 Base-Backbone interact. energy: -0.041 local terms energy: -163.779825 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -627.564588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.564588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.728096 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.007 local terms energy: -159.284235 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -610.016011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.121385 (E_RNA) where: Base-Base interactions energy: -456.410 where: short stacking energy: -176.336 Base-Backbone interact. energy: -0.004 local terms energy: -153.706864 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -609.292561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.483711 (E_RNA) where: Base-Base interactions energy: -460.144 where: short stacking energy: -178.629 Base-Backbone interact. energy: -0.011 local terms energy: -149.328890 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -46.804 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: 411 Temperature: 1.150000 Total energy: -604.615386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765863 (E_RNA) where: Base-Base interactions energy: -459.782 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.239 local terms energy: -144.744829 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.894 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -587.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935667 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.003 local terms energy: -146.912356 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -543.686149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418664 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -160.283 Base-Backbone interact. energy: 0.298 local terms energy: -132.741324 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -38.894 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -508.756836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.756836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620874 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.234 local terms energy: -113.585067 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -519.326478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541115 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -139.532 Base-Backbone interact. energy: 4.705 local terms energy: -139.003788 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 3.215 (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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -636.902049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.902049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.451352 (E_RNA) where: Base-Base interactions energy: -469.482 where: short stacking energy: -184.497 Base-Backbone interact. energy: -0.000 local terms energy: -167.968910 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -638.204950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.204950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.370817 (E_RNA) where: Base-Base interactions energy: -472.028 where: short stacking energy: -179.369 Base-Backbone interact. energy: -0.001 local terms energy: -166.342119 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -623.674309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.674309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.711828 (E_RNA) where: Base-Base interactions energy: -480.024 where: short stacking energy: -180.290 Base-Backbone interact. energy: -0.001 local terms energy: -143.687381 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -617.618451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.618451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.989927 (E_RNA) where: Base-Base interactions energy: -460.129 where: short stacking energy: -177.120 Base-Backbone interact. energy: -0.000 local terms energy: -157.860921 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.265 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -614.639421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.639421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.801964 (E_RNA) where: Base-Base interactions energy: -462.323 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.012 local terms energy: -152.466479 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -605.360417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.360417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538172 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.043 local terms energy: -151.473687 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -603.479645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640742 (E_RNA) where: Base-Base interactions energy: -453.947 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.001 local terms energy: -150.053509 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -561.172177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.172177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660303 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -158.516 Base-Backbone interact. energy: -2.091 local terms energy: -130.461667 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -529.668278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364307 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -154.634 Base-Backbone interact. energy: 0.325 local terms energy: -117.948893 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -502.052064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286352 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.313 local terms energy: -128.733352 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -641.974435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.974435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.081290 (E_RNA) where: Base-Base interactions energy: -471.770 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.123 local terms energy: -170.188430 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.262 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: 413 Temperature: 0.950000 Total energy: -619.427260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.427260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.944436 (E_RNA) where: Base-Base interactions energy: -462.878 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.788 local terms energy: -157.231728 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -617.067669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.067669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.154029 (E_RNA) where: Base-Base interactions energy: -466.473 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.283 local terms energy: -150.397807 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -619.233696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.233696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.757565 (E_RNA) where: Base-Base interactions energy: -463.019 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.239 local terms energy: -156.499882 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.801 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -603.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034356 (E_RNA) where: Base-Base interactions energy: -455.957 where: short stacking energy: -173.111 Base-Backbone interact. energy: -1.010 local terms energy: -147.067477 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -46.192 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -617.266369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.266369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.375794 (E_RNA) where: Base-Base interactions energy: -462.355 where: short stacking energy: -181.473 Base-Backbone interact. energy: -0.219 local terms energy: -155.971258 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -593.555715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683575 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.005 local terms energy: -147.467570 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -534.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962305 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.782 local terms energy: -122.366338 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -535.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342147 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -146.580 Base-Backbone interact. energy: 0.838 local terms energy: -136.819528 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -504.147826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777336 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.501 local terms energy: -125.066224 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -640.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.895788 (E_RNA) where: Base-Base interactions energy: -475.101 where: short stacking energy: -183.664 Base-Backbone interact. energy: -0.295 local terms energy: -165.499604 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -628.892839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.892839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.455422 (E_RNA) where: Base-Base interactions energy: -470.436 where: short stacking energy: -181.863 Base-Backbone interact. energy: -0.278 local terms energy: -158.741978 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -631.564619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.564619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.664921 (E_RNA) where: Base-Base interactions energy: -468.152 where: short stacking energy: -178.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.511591 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -624.784996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.784996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.017985 (E_RNA) where: Base-Base interactions energy: -457.885 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.003 local terms energy: -167.130251 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -607.092041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.092041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337656 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -155.381052 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -603.190755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397496 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -182.949 Base-Backbone interact. energy: -0.579 local terms energy: -143.428912 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -590.488595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865281 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.046 local terms energy: -141.599047 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -49.762 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -543.737187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491582 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -151.510 Base-Backbone interact. energy: 0.883 local terms energy: -131.486288 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -513.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.527945 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -143.289 Base-Backbone interact. energy: 0.494 local terms energy: -134.808905 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -522.864342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.864342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.933119 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -145.636 Base-Backbone interact. energy: 1.074 local terms energy: -137.433966 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -642.632420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.893076 (E_RNA) where: Base-Base interactions energy: -475.170 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.004 local terms energy: -167.719780 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -629.314291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.314291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.541934 (E_RNA) where: Base-Base interactions energy: -468.787 where: short stacking energy: -182.129 Base-Backbone interact. energy: -0.517 local terms energy: -160.398118 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -625.151487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.505657 (E_RNA) where: Base-Base interactions energy: -472.440 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.014 local terms energy: -153.051568 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -621.257897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.257897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.724974 (E_RNA) where: Base-Base interactions energy: -464.954 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.361 local terms energy: -156.409288 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -618.153782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.153782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.264206 (E_RNA) where: Base-Base interactions energy: -467.075 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.289 local terms energy: -150.899914 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -604.899276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104508 (E_RNA) where: Base-Base interactions energy: -459.727 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.041 local terms energy: -145.516964 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -603.691829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.044709 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.123 local terms energy: -156.485724 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.444 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -561.368005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.368005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772515 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -161.863 Base-Backbone interact. energy: 3.472 local terms energy: -129.049265 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -511.256792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.256792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006992 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -144.179 Base-Backbone interact. energy: 0.514 local terms energy: -124.210304 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -528.677064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.677064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382375 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.426 local terms energy: -136.622980 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -633.012398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.012398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.196088 (E_RNA) where: Base-Base interactions energy: -468.779 where: short stacking energy: -182.223 Base-Backbone interact. energy: -0.251 local terms energy: -164.166169 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.621 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -640.595442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.595442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.712786 (E_RNA) where: Base-Base interactions energy: -468.151 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.000 local terms energy: -172.561851 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.127 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: 416 Temperature: 1.000000 Total energy: -638.828589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.945096 (E_RNA) where: Base-Base interactions energy: -477.199 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.001 local terms energy: -161.745934 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -622.876576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.876576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.048399 (E_RNA) where: Base-Base interactions energy: -459.314 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.745 local terms energy: -162.989450 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -615.833507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.089410 (E_RNA) where: Base-Base interactions energy: -463.041 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.210 local terms energy: -152.839018 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -48.095 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: 416 Temperature: 1.150000 Total energy: -610.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900382 (E_RNA) where: Base-Base interactions energy: -460.057 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.001 local terms energy: -150.842316 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -607.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697810 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.290 local terms energy: -160.021279 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -548.399031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161399 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.490 local terms energy: -138.966226 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -533.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.630383 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.332 local terms energy: -140.514850 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -509.133254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.133254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.799491 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.046 local terms energy: -120.005914 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -36.321 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -632.429150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.429150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.448572 (E_RNA) where: Base-Base interactions energy: -469.107 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.239 local terms energy: -163.489277 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -636.743822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.743822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.956331 (E_RNA) where: Base-Base interactions energy: -467.080 where: short stacking energy: -183.073 Base-Backbone interact. energy: -0.000 local terms energy: -169.876012 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -629.418938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.418938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.735402 (E_RNA) where: Base-Base interactions energy: -472.935 where: short stacking energy: -183.260 Base-Backbone interact. energy: -0.123 local terms energy: -156.676969 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -617.550236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.550236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709497 (E_RNA) where: Base-Base interactions energy: -456.946 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.247 local terms energy: -160.516253 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -611.483856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.850689 (E_RNA) where: Base-Base interactions energy: -457.650 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.001 local terms energy: -154.200454 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.745 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -603.254326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684399 (E_RNA) where: Base-Base interactions energy: -450.549 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.001 local terms energy: -153.169416 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -602.152421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285095 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.001 local terms energy: -141.822678 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.849490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315387 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -154.415 Base-Backbone interact. energy: 1.089 local terms energy: -132.327848 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -529.239076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.418785 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.095 local terms energy: -131.889109 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -520.953594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.953594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421939 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.300 local terms energy: -130.376546 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -36.845 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -646.987111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.987111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.113544 (E_RNA) where: Base-Base interactions energy: -477.009 where: short stacking energy: -183.338 Base-Backbone interact. energy: -0.239 local terms energy: -169.865406 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -628.736751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.736751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.849998 (E_RNA) where: Base-Base interactions energy: -462.905 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.005 local terms energy: -166.034412 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -627.246328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.246328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.480182 (E_RNA) where: Base-Base interactions energy: -464.771 where: short stacking energy: -182.083 Base-Backbone interact. energy: -0.332 local terms energy: -162.376991 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.270 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: 418 Temperature: 1.050000 Total energy: -631.880389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.880389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.232466 (E_RNA) where: Base-Base interactions energy: -464.226 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.002 local terms energy: -168.004393 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.217 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: 418 Temperature: 1.100000 Total energy: -616.601832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.601832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.002567 (E_RNA) where: Base-Base interactions energy: -460.688 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.003 local terms energy: -158.745868 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -616.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.042691 (E_RNA) where: Base-Base interactions energy: -457.492 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.007 local terms energy: -159.543196 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.994 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -592.603302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980960 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.700 local terms energy: -139.666917 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -554.924527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.047237 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -157.332 Base-Backbone interact. energy: 0.966 local terms energy: -132.978696 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -531.969733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464362 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -150.878 Base-Backbone interact. energy: 1.973 local terms energy: -125.596719 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 3.495 (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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -511.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051861 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -149.892 Base-Backbone interact. energy: 0.067 local terms energy: -130.129628 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 5.845 (S_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: -640.302650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.302650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.512446 (E_RNA) where: Base-Base interactions energy: -469.389 where: short stacking energy: -179.911 Base-Backbone interact. energy: -0.443 local terms energy: -170.680427 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -630.418636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.418636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.634218 (E_RNA) where: Base-Base interactions energy: -470.632 where: short stacking energy: -184.129 Base-Backbone interact. energy: -0.589 local terms energy: -159.413429 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -52.487 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -631.392152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.392152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.527850 (E_RNA) where: Base-Base interactions energy: -471.555 where: short stacking energy: -181.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.971996 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -623.878108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.878108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.416707 (E_RNA) where: Base-Base interactions energy: -463.133 where: short stacking energy: -177.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.135645 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -617.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.502457 (E_RNA) where: Base-Base interactions energy: -458.953 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.018 local terms energy: -159.531448 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -599.479266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791781 (E_RNA) where: Base-Base interactions energy: -460.917 where: short stacking energy: -176.738 Base-Backbone interact. energy: -0.490 local terms energy: -138.385173 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -598.857289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236903 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -153.408572 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.433398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921933 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -158.063 Base-Backbone interact. energy: 0.364 local terms energy: -130.284561 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -522.197631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.299582 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.242 local terms energy: -128.088088 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -509.518379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.518379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.332965 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -149.444 Base-Backbone interact. energy: 0.195 local terms energy: -119.123695 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -642.081824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.081824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.257362 (E_RNA) where: Base-Base interactions energy: -484.398 where: short stacking energy: -187.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.858847 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.083 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -636.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.016568 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.048 local terms energy: -168.605084 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -52.673 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -624.517987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.517987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.650986 (E_RNA) where: Base-Base interactions energy: -472.741 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.174 local terms energy: -151.735735 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.123 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -614.021997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258830 (E_RNA) where: Base-Base interactions energy: -464.378 where: short stacking energy: -178.241 Base-Backbone interact. energy: -0.165 local terms energy: -149.860486 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -606.547741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850819 (E_RNA) where: Base-Base interactions energy: -456.018 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.739 local terms energy: -150.094309 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.789 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -607.155022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367291 (E_RNA) where: Base-Base interactions energy: -454.309 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.240 local terms energy: -152.817712 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -607.773486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.773486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984519 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.047 local terms energy: -153.975322 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -542.741722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349390 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -147.337 Base-Backbone interact. energy: -1.302 local terms energy: -136.589675 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -525.505767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.505767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.826679 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.863 local terms energy: -138.244173 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -520.978789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579458 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -139.615 Base-Backbone interact. energy: 0.675 local terms energy: -137.626154 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -37.996 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -639.389801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.389801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.682632 (E_RNA) where: Base-Base interactions energy: -469.850 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.042 local terms energy: -169.790939 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.856 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: 421 Temperature: 0.950000 Total energy: -634.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.390258 (E_RNA) where: Base-Base interactions energy: -471.874 where: short stacking energy: -179.230 Base-Backbone interact. energy: -0.001 local terms energy: -163.135489 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -626.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.581112 (E_RNA) where: Base-Base interactions energy: -466.071 where: short stacking energy: -179.631 Base-Backbone interact. energy: -0.003 local terms energy: -160.563107 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -610.123343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425160 (E_RNA) where: Base-Base interactions energy: -453.068 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.239 local terms energy: -158.723902 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -606.892278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086692 (E_RNA) where: Base-Base interactions energy: -462.484 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.001 local terms energy: -144.601688 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -604.267180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630111 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.000 local terms energy: -159.636101 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.254 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -606.089965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335831 (E_RNA) where: Base-Base interactions energy: -456.280 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.002 local terms energy: -150.960501 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -536.109229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.109229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223152 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -153.331 Base-Backbone interact. energy: 3.082 local terms energy: -132.463662 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -525.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901093 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -140.106 Base-Backbone interact. energy: 2.872 local terms energy: -135.029917 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -503.732847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.032160 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -140.602 Base-Backbone interact. energy: 5.575 local terms energy: -129.204733 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -645.222577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.222577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.314635 (E_RNA) where: Base-Base interactions energy: -475.612 where: short stacking energy: -181.567 Base-Backbone interact. energy: -0.403 local terms energy: -169.298939 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -628.991631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.991631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.205326 (E_RNA) where: Base-Base interactions energy: -471.428 where: short stacking energy: -179.472 Base-Backbone interact. energy: -0.156 local terms energy: -157.620858 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -622.106620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.106620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.415399 (E_RNA) where: Base-Base interactions energy: -463.003 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.002 local terms energy: -159.409715 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -607.653925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853959 (E_RNA) where: Base-Base interactions energy: -463.887 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.045 local terms energy: -144.102437 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -605.648598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705459 (E_RNA) where: Base-Base interactions energy: -461.400 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.163 local terms energy: -144.142546 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.503 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -604.244617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822209 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.002 local terms energy: -160.028459 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -606.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.352361 (E_RNA) where: Base-Base interactions energy: -461.660 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.775 local terms energy: -145.284015 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -525.502460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038960 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.100 local terms energy: -134.980920 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -507.368648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167645 (E_RNA) where: Base-Base interactions energy: -381.951 where: short stacking energy: -135.382 Base-Backbone interact. energy: -0.409 local terms energy: -127.807447 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -528.442320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.442320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.991195 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -145.922 Base-Backbone interact. energy: 0.408 local terms energy: -128.582876 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -645.354034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.354034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.581652 (E_RNA) where: Base-Base interactions energy: -482.013 where: short stacking energy: -186.677 Base-Backbone interact. energy: -0.248 local terms energy: -163.320919 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.799 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: 423 Temperature: 0.950000 Total energy: -635.201128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.201128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.385034 (E_RNA) where: Base-Base interactions energy: -466.290 where: short stacking energy: -185.986 Base-Backbone interact. energy: -0.001 local terms energy: -169.094372 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.928 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -624.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.178309 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.042 local terms energy: -160.962593 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -618.307759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.307759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.485985 (E_RNA) where: Base-Base interactions energy: -459.678 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.047 local terms energy: -158.761158 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -612.613919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.613919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.735222 (E_RNA) where: Base-Base interactions energy: -464.530 where: short stacking energy: -182.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.204084 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -609.573696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053413 (E_RNA) where: Base-Base interactions energy: -458.302 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.075 local terms energy: -152.310874 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.480 (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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -603.800983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989773 (E_RNA) where: Base-Base interactions energy: -456.695 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -147.294462 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.717 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -520.441149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.441149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247519 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.105 local terms energy: -129.952985 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -541.980980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684503 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -148.311 Base-Backbone interact. energy: 1.318 local terms energy: -143.512455 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -527.814127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946080 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -156.357 Base-Backbone interact. energy: 1.853 local terms energy: -123.197130 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -641.383083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.383083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712304 (E_RNA) where: Base-Base interactions energy: -468.585 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.042 local terms energy: -173.086151 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -633.709587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.709587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.817508 (E_RNA) where: Base-Base interactions energy: -475.932 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.883448 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.982 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -620.537538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.537538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.703995 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -178.744 Base-Backbone interact. energy: -0.001 local terms energy: -150.223310 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -621.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534790 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.003 local terms energy: -159.414843 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -612.882942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.882942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267035 (E_RNA) where: Base-Base interactions energy: -462.447 where: short stacking energy: -181.682 Base-Backbone interact. energy: -0.452 local terms energy: -150.368857 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.909 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -608.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219840 (E_RNA) where: Base-Base interactions energy: -453.495 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.161 local terms energy: -154.564382 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.659 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -601.301074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530107 (E_RNA) where: Base-Base interactions energy: -447.489 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.014 local terms energy: -154.027306 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -46.781 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -513.477454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515398 (E_RNA) where: Base-Base interactions energy: -391.422 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.254 local terms energy: -122.839255 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -547.139140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.676853 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.139 local terms energy: -130.063550 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -502.742649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.742649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794817 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -135.307 Base-Backbone interact. energy: 0.313 local terms energy: -127.671978 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -33.432 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -641.974787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.974787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.369643 (E_RNA) where: Base-Base interactions energy: -476.172 where: short stacking energy: -178.570 Base-Backbone interact. energy: -0.004 local terms energy: -166.193373 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.000 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -630.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.301667 (E_RNA) where: Base-Base interactions energy: -468.560 where: short stacking energy: -181.114 Base-Backbone interact. energy: -0.009 local terms energy: -162.732638 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.380 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -628.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.917015 (E_RNA) where: Base-Base interactions energy: -472.645 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.216 local terms energy: -156.056017 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.316 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -619.549899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.549899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.714180 (E_RNA) where: Base-Base interactions energy: -465.022 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.001 local terms energy: -154.691185 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.685 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -617.362695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.503128 (E_RNA) where: Base-Base interactions energy: -463.212 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.046 local terms energy: -154.981195 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -594.499751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103051 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.240 local terms energy: -144.737283 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -601.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610942 (E_RNA) where: Base-Base interactions energy: -450.441 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.004 local terms energy: -151.165584 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.453 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -557.762374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520620 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.843 local terms energy: -145.821372 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -497.424301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.424301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.371490 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -136.588 Base-Backbone interact. energy: 1.875 local terms energy: -114.191018 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -511.225402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.418793 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -148.376 Base-Backbone interact. energy: 1.145 local terms energy: -118.032357 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -643.195141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.195141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.350519 (E_RNA) where: Base-Base interactions energy: -478.915 where: short stacking energy: -185.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.435619 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -52.923 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: 426 Temperature: 0.950000 Total energy: -640.858799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.858799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.127498 (E_RNA) where: Base-Base interactions energy: -478.143 where: short stacking energy: -183.736 Base-Backbone interact. energy: -0.319 local terms energy: -162.664921 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.340 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: 426 Temperature: 1.000000 Total energy: -633.416711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.416711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.960560 (E_RNA) where: Base-Base interactions energy: -465.460 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.002 local terms energy: -168.499120 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -619.995115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.794992 (E_RNA) where: Base-Base interactions energy: -459.540 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.001 local terms energy: -161.254222 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -610.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.597121 (E_RNA) where: Base-Base interactions energy: -456.667 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -153.928718 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -598.511468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624209 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -152.179414 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -562.016591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542716 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -159.057 Base-Backbone interact. energy: 0.650 local terms energy: -138.981187 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -594.557288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825708 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.003 local terms energy: -142.808425 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -526.968016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.968016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690642 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -145.759 Base-Backbone interact. energy: 0.640 local terms energy: -119.508100 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -488.920879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.377577 (E_RNA) where: Base-Base interactions energy: -379.672 where: short stacking energy: -132.565 Base-Backbone interact. energy: 1.550 local terms energy: -113.255054 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 2.457 (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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -643.640442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.640442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.923020 (E_RNA) where: Base-Base interactions energy: -472.512 where: short stacking energy: -183.047 Base-Backbone interact. energy: -0.003 local terms energy: -171.408180 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -635.169187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.169187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.274798 (E_RNA) where: Base-Base interactions energy: -465.758 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.239 local terms energy: -169.277504 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -628.738878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.102126 (E_RNA) where: Base-Base interactions energy: -471.352 where: short stacking energy: -180.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.027905 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -625.693602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.693602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.037297 (E_RNA) where: Base-Base interactions energy: -463.399 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.278 local terms energy: -162.360250 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -608.118221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.118221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607828 (E_RNA) where: Base-Base interactions energy: -461.337 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.282 local terms energy: -146.988651 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -49.773 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -607.139461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317646 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.001 local terms energy: -139.423032 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -560.575322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959798 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -153.571 Base-Backbone interact. energy: -1.237 local terms energy: -142.715300 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -38.815 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -587.476603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917030 (E_RNA) where: Base-Base interactions energy: -448.554 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -139.362375 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -47.084 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -537.833943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114305 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -156.174 Base-Backbone interact. energy: 1.777 local terms energy: -124.758387 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -522.738609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.738609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.602763 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -156.007 Base-Backbone interact. energy: 1.559 local terms energy: -127.652612 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -38.261 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -635.013119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.013119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.137181 (E_RNA) where: Base-Base interactions energy: -469.499 where: short stacking energy: -182.982 Base-Backbone interact. energy: -0.279 local terms energy: -165.358630 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.014 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -631.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.323909 (E_RNA) where: Base-Base interactions energy: -465.755 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.576 local terms energy: -164.993128 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -634.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.378471 (E_RNA) where: Base-Base interactions energy: -467.953 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.000 local terms energy: -166.425579 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -630.568092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.568092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.741978 (E_RNA) where: Base-Base interactions energy: -471.331 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.000 local terms energy: -159.410933 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -603.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783627 (E_RNA) where: Base-Base interactions energy: -456.378 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.867 local terms energy: -146.538820 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -606.440644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998316 (E_RNA) where: Base-Base interactions energy: -451.278 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.000 local terms energy: -155.723904 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -594.264938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095797 (E_RNA) where: Base-Base interactions energy: -452.403 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.115 local terms energy: -142.578095 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -537.024293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.024293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394456 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -151.563 Base-Backbone interact. energy: 0.772 local terms energy: -124.151693 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -536.201707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215992 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -145.590 Base-Backbone interact. energy: 0.545 local terms energy: -140.668871 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -38.432 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -518.100377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.100377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.417713 (E_RNA) where: Base-Base interactions energy: -391.993 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.644 local terms energy: -126.780519 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -642.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.461137 (E_RNA) where: Base-Base interactions energy: -479.499 where: short stacking energy: -185.186 Base-Backbone interact. energy: -0.001 local terms energy: -162.961183 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.432 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -636.375584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.375584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.573914 (E_RNA) where: Base-Base interactions energy: -474.344 where: short stacking energy: -180.117 Base-Backbone interact. energy: 2.075 local terms energy: -164.305134 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -621.335511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.335511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.837674 (E_RNA) where: Base-Base interactions energy: -464.456 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.000 local terms energy: -157.537418 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -615.550413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.550413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.700170 (E_RNA) where: Base-Base interactions energy: -459.768 where: short stacking energy: -178.658 Base-Backbone interact. energy: -0.001 local terms energy: -155.931442 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -613.178840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.178840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.470820 (E_RNA) where: Base-Base interactions energy: -465.151 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.630 local terms energy: -147.689224 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.961 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -606.533467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.533467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.741350 (E_RNA) where: Base-Base interactions energy: -461.276 where: short stacking energy: -177.124 Base-Backbone interact. energy: -0.001 local terms energy: -145.464157 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -589.613688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672239 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.171 local terms energy: -141.660240 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -544.325910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812216 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.111 local terms energy: -132.510617 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -37.671 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -551.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.234055 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.600 local terms energy: -148.919844 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -539.861741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536021 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -151.584 Base-Backbone interact. energy: 3.938 local terms energy: -135.698848 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -37.867 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -635.987787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.987787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.029381 (E_RNA) where: Base-Base interactions energy: -474.647 where: short stacking energy: -180.169 Base-Backbone interact. energy: -0.001 local terms energy: -161.381995 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -629.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.626859 (E_RNA) where: Base-Base interactions energy: -469.290 where: short stacking energy: -178.876 Base-Backbone interact. energy: -0.123 local terms energy: -160.213130 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.480 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: 430 Temperature: 1.000000 Total energy: -625.196789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.196789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.430662 (E_RNA) where: Base-Base interactions energy: -459.583 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.002 local terms energy: -166.178193 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -620.526571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.526571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.891359 (E_RNA) where: Base-Base interactions energy: -469.021 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.002 local terms energy: -151.869113 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -613.334942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.334942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.570868 (E_RNA) where: Base-Base interactions energy: -457.792 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.163 local terms energy: -155.616052 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -603.180291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.180291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583273 (E_RNA) where: Base-Base interactions energy: -449.767 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.002 local terms energy: -153.813848 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -592.091540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271510 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -172.385 Base-Backbone interact. energy: 0.212 local terms energy: -148.871407 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.180 (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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -555.202714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036716 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -151.130 Base-Backbone interact. energy: 0.242 local terms energy: -143.370243 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -544.688908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918803 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -147.721 Base-Backbone interact. energy: 2.229 local terms energy: -139.203837 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -545.604907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.791424 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -150.084 Base-Backbone interact. energy: 0.054 local terms energy: -136.312665 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -40.924 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -643.032498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.032498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.101379 (E_RNA) where: Base-Base interactions energy: -477.789 where: short stacking energy: -181.534 Base-Backbone interact. energy: -0.000 local terms energy: -165.311722 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.298 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -636.290489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.290489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.369539 (E_RNA) where: Base-Base interactions energy: -475.426 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.000 local terms energy: -160.943154 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -632.390625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.390625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.608178 (E_RNA) where: Base-Base interactions energy: -472.789 where: short stacking energy: -183.883 Base-Backbone interact. energy: -0.241 local terms energy: -159.577535 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -619.267407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.267407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.421038 (E_RNA) where: Base-Base interactions energy: -457.361 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.000 local terms energy: -162.277100 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -619.710636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.710636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.197958 (E_RNA) where: Base-Base interactions energy: -460.527 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.178 local terms energy: -159.493708 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -596.916034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.916034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271503 (E_RNA) where: Base-Base interactions energy: -449.564 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.002 local terms energy: -148.862796 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -611.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648532 (E_RNA) where: Base-Base interactions energy: -462.078 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -149.569327 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.484 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -539.558273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021901 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -161.966 Base-Backbone interact. energy: -1.361 local terms energy: -116.911620 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 2.464 (S_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: 431 Temperature: 1.300000 Total energy: -548.872624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114783 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.995 local terms energy: -133.810109 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -560.097918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.097918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364774 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.369 local terms energy: -129.851301 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -636.320667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.320667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.452434 (E_RNA) where: Base-Base interactions energy: -475.973 where: short stacking energy: -181.778 Base-Backbone interact. energy: -0.000 local terms energy: -160.478826 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -641.438613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.438613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.563038 (E_RNA) where: Base-Base interactions energy: -471.928 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.575 local terms energy: -169.059324 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -631.610717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.610717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.706660 (E_RNA) where: Base-Base interactions energy: -471.538 where: short stacking energy: -179.915 Base-Backbone interact. energy: -0.256 local terms energy: -159.912468 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -615.867976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.867976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119198 (E_RNA) where: Base-Base interactions energy: -460.423 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.450 local terms energy: -155.246174 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -601.625331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161861 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.300 local terms energy: -147.315175 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -611.273074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417044 (E_RNA) where: Base-Base interactions energy: -462.674 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.005 local terms energy: -148.737820 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -605.783466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068805 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.747 local terms energy: -160.582405 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.209 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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -540.334275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300781 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -151.981 Base-Backbone interact. energy: 3.727 local terms energy: -130.433694 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -535.977642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.977642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322686 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.706 local terms energy: -122.456291 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -526.513897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.513897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.340969 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -140.592 Base-Backbone interact. energy: 0.064 local terms energy: -130.835107 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -641.701972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.701972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.972667 (E_RNA) where: Base-Base interactions energy: -470.308 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.246 local terms energy: -171.905271 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -624.381389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.381389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.611402 (E_RNA) where: Base-Base interactions energy: -465.449 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.006 local terms energy: -159.156727 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -628.127829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.127829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186187 (E_RNA) where: Base-Base interactions energy: -464.405 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.042 local terms energy: -163.739787 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -634.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.653528 (E_RNA) where: Base-Base interactions energy: -476.787 where: short stacking energy: -182.315 Base-Backbone interact. energy: -1.525 local terms energy: -156.341027 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -625.286568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.286568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.551080 (E_RNA) where: Base-Base interactions energy: -465.548 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.630 local terms energy: -159.426564 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.265 (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: 433 Temperature: 1.150000 Total energy: -609.272964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838034 (E_RNA) where: Base-Base interactions energy: -463.199 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.043 local terms energy: -146.596088 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -603.530519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942119 (E_RNA) where: Base-Base interactions energy: -451.997 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.211 local terms energy: -151.733511 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -552.076185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.076185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117430 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -153.170 Base-Backbone interact. energy: 1.534 local terms energy: -137.286095 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -40.440 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -537.588797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.137668 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -151.228 Base-Backbone interact. energy: 1.772 local terms energy: -132.393629 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -540.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790338 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.969 local terms energy: -141.421223 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -639.514496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.514496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.619561 (E_RNA) where: Base-Base interactions energy: -474.390 where: short stacking energy: -182.924 Base-Backbone interact. energy: -0.156 local terms energy: -165.207121 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -627.818863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.818863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.959920 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.412 local terms energy: -163.068324 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -619.146436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.255416 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.408 local terms energy: -160.519531 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.986 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -614.766112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.766112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888751 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.009 local terms energy: -143.690911 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.631 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -609.581641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.581641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.935378 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.002 local terms energy: -167.380732 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -605.162775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214636 (E_RNA) where: Base-Base interactions energy: -458.749 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.010 local terms energy: -146.455641 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -47.334 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -593.167562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586421 (E_RNA) where: Base-Base interactions energy: -453.047 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.002 local terms energy: -141.167764 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -543.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.278295 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.756 local terms energy: -138.487108 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 4.446 (S_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: 434 Temperature: 1.300000 Total energy: -533.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300645 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.158 local terms energy: -126.375437 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -541.462537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.462537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.388790 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -150.823 Base-Backbone interact. energy: 1.885 local terms energy: -133.627164 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -642.331242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.331242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.459835 (E_RNA) where: Base-Base interactions energy: -484.798 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.058329 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -632.293977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.293977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.568186 (E_RNA) where: Base-Base interactions energy: -473.018 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.122 local terms energy: -159.427863 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.917 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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -613.656615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910860 (E_RNA) where: Base-Base interactions energy: -461.330 where: short stacking energy: -177.273 Base-Backbone interact. energy: -0.001 local terms energy: -152.579794 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -613.011560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.011560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199297 (E_RNA) where: Base-Base interactions energy: -460.967 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.043 local terms energy: -152.189036 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -613.464164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.464164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035658 (E_RNA) where: Base-Base interactions energy: -457.178 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.001 local terms energy: -156.856361 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.036 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -600.273273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621757 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.181 local terms energy: -149.955843 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -612.779808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.779808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.910065 (E_RNA) where: Base-Base interactions energy: -454.626 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.001 local terms energy: -158.283016 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.855 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -539.833847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791364 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.868 local terms energy: -138.683379 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 2.958 (S_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: 435 Temperature: 1.300000 Total energy: -531.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502578 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.582 local terms energy: -131.041246 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 4.826 (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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -537.157195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141096 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -151.714 Base-Backbone interact. energy: 3.188 local terms energy: -134.377793 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -644.825049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.825049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.911177 (E_RNA) where: Base-Base interactions energy: -476.716 where: short stacking energy: -185.261 Base-Backbone interact. energy: -0.001 local terms energy: -168.255684 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -628.842858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.842858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.913080 (E_RNA) where: Base-Base interactions energy: -471.860 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.000 local terms energy: -157.052356 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -629.762409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.762409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.897207 (E_RNA) where: Base-Base interactions energy: -464.801 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.519 local terms energy: -164.577468 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -622.076985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.076985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164117 (E_RNA) where: Base-Base interactions energy: -473.412 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.002 local terms energy: -148.749883 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -47.377 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -618.306319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.306319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.383260 (E_RNA) where: Base-Base interactions energy: -466.850 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.001 local terms energy: -151.532036 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.650 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -607.971267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171754 (E_RNA) where: Base-Base interactions energy: -457.809 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.042 local terms energy: -150.321613 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -593.630547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360757 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.002 local terms energy: -151.306211 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -532.467651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.467651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043363 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -153.690 Base-Backbone interact. energy: 3.349 local terms energy: -135.527538 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -557.050240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248484 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -167.232 Base-Backbone interact. energy: 0.202 local terms energy: -141.704065 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -531.701951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415138 (E_RNA) where: Base-Base interactions energy: -409.807 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.180 local terms energy: -127.428258 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -640.637965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.637965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.696979 (E_RNA) where: Base-Base interactions energy: -469.818 where: short stacking energy: -179.453 Base-Backbone interact. energy: -0.486 local terms energy: -170.678405 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -638.087930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.087930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.611790 (E_RNA) where: Base-Base interactions energy: -469.160 where: short stacking energy: -183.014 Base-Backbone interact. energy: -0.047 local terms energy: -169.403954 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -632.681620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.681620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838948 (E_RNA) where: Base-Base interactions energy: -465.405 where: short stacking energy: -177.785 Base-Backbone interact. energy: -0.000 local terms energy: -167.433376 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -610.756901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889969 (E_RNA) where: Base-Base interactions energy: -457.447 where: short stacking energy: -180.773 Base-Backbone interact. energy: -0.005 local terms energy: -153.438655 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.209 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: 437 Temperature: 1.100000 Total energy: -610.588719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.588719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107066 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.197 local terms energy: -158.604890 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -609.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932894 (E_RNA) where: Base-Base interactions energy: -454.401 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.001 local terms energy: -155.530684 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -594.028002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804190 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.593 local terms energy: -148.279343 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -46.698 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -553.646949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.646949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170556 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.541 local terms energy: -138.605778 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -526.007810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.007810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.702479 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -147.257 Base-Backbone interact. energy: 0.253 local terms energy: -131.616918 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -539.021822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518179 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -149.908 Base-Backbone interact. energy: 3.079 local terms energy: -126.862766 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -646.497502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.497502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.705050 (E_RNA) where: Base-Base interactions energy: -486.311 where: short stacking energy: -184.232 Base-Backbone interact. energy: -0.002 local terms energy: -160.391793 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.013 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: 438 Temperature: 0.950000 Total energy: -626.749159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.749159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.037090 (E_RNA) where: Base-Base interactions energy: -459.885 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.133 local terms energy: -167.018469 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.579 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -624.646117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.646117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.088123 (E_RNA) where: Base-Base interactions energy: -468.964 where: short stacking energy: -181.977 Base-Backbone interact. energy: -0.001 local terms energy: -156.123257 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.580 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -615.924664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.924664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119521 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.363824 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -616.206269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.206269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.287818 (E_RNA) where: Base-Base interactions energy: -464.086 where: short stacking energy: -182.041 Base-Backbone interact. energy: 0.105 local terms energy: -152.307005 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -603.711479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095970 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.159 local terms energy: -159.308053 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -611.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773247 (E_RNA) where: Base-Base interactions energy: -464.813 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.213 local terms energy: -146.747727 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.591 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -546.650785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.650785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.964357 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -153.914 Base-Backbone interact. energy: 1.279 local terms energy: -133.981333 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -537.764182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.764182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.347548 (E_RNA) where: Base-Base interactions energy: -400.240 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.624 local terms energy: -141.483336 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 4.583 (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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -510.989215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.592114 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.578 local terms energy: -129.864218 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -634.920707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.920707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.496089 (E_RNA) where: Base-Base interactions energy: -471.127 where: short stacking energy: -178.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.367764 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -48.421 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -635.365644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.365644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.795012 (E_RNA) where: Base-Base interactions energy: -469.506 where: short stacking energy: -182.955 Base-Backbone interact. energy: -0.579 local terms energy: -165.710013 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.338 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -619.953759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.953759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.067917 (E_RNA) where: Base-Base interactions energy: -467.627 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.001 local terms energy: -152.439900 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -621.072811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.235165 (E_RNA) where: Base-Base interactions energy: -464.503 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.123 local terms energy: -158.214303 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -616.730425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.730425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.915050 (E_RNA) where: Base-Base interactions energy: -452.886 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.000 local terms energy: -164.028395 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -48.939 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -607.676701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.063060 (E_RNA) where: Base-Base interactions energy: -455.065 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.004 local terms energy: -152.993729 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -603.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.406968 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.013 local terms energy: -150.525527 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -535.129582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.129582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901510 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.645 local terms energy: -140.459076 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -547.205324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.718342 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.266 local terms energy: -132.898407 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -517.085841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.085841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862372 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -149.963 Base-Backbone interact. energy: 0.231 local terms energy: -127.663317 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -641.613088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.613088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.711272 (E_RNA) where: Base-Base interactions energy: -476.169 where: short stacking energy: -183.797 Base-Backbone interact. energy: -0.001 local terms energy: -167.194597 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -631.981776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.981776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.368490 (E_RNA) where: Base-Base interactions energy: -465.977 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.005 local terms energy: -166.386304 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -622.032857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.091243 (E_RNA) where: Base-Base interactions energy: -465.189 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.128 local terms energy: -156.774889 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -624.887928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.887928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.910447 (E_RNA) where: Base-Base interactions energy: -469.321 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.000 local terms energy: -155.589004 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -614.589690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.589690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.269868 (E_RNA) where: Base-Base interactions energy: -460.097 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.005 local terms energy: -155.408198 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -616.231732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.231732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760422 (E_RNA) where: Base-Base interactions energy: -463.706 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.571 local terms energy: -152.482923 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -46.838 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -596.283679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543722 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.004 local terms energy: -146.922879 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -542.966792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082663 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -160.468 Base-Backbone interact. energy: 5.455 local terms energy: -139.656564 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -521.090192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.090192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966889 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.068 local terms energy: -121.434548 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -549.094616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.807275 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.098 local terms energy: -144.947617 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -648.233947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.233947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.326606 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -184.922 Base-Backbone interact. energy: -0.404 local terms energy: -169.244408 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -636.919511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.919511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.150201 (E_RNA) where: Base-Base interactions energy: -474.812 where: short stacking energy: -182.750 Base-Backbone interact. energy: -0.000 local terms energy: -162.338185 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -625.532755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.532755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.790627 (E_RNA) where: Base-Base interactions energy: -466.031 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.241 local terms energy: -161.977294 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -619.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.130762 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.000 local terms energy: -157.100900 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.765 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -607.718560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.718560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016338 (E_RNA) where: Base-Base interactions energy: -454.368 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.254 local terms energy: -153.394366 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.475 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -597.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314243 (E_RNA) where: Base-Base interactions energy: -450.494 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.023 local terms energy: -146.812450 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -599.724083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451046 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.042 local terms energy: -152.507191 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -47.854 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -549.163195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631471 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -156.416 Base-Backbone interact. energy: 0.709 local terms energy: -137.788197 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -515.663353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.663353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366191 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -129.500 Base-Backbone interact. energy: 0.084 local terms energy: -135.712832 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 5.703 (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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -541.428674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637066 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.440 local terms energy: -103.033507 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -38.218 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -643.227524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.340276 (E_RNA) where: Base-Base interactions energy: -473.021 where: short stacking energy: -180.054 Base-Backbone interact. energy: -0.041 local terms energy: -170.277632 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.681 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -637.530222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.530222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.548050 (E_RNA) where: Base-Base interactions energy: -476.019 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.085 local terms energy: -161.444022 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -49.855 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -624.594693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.594693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.711951 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.000 local terms energy: -158.327126 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -612.978385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.158511 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.002 local terms energy: -151.150070 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -618.003675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.003675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.135988 (E_RNA) where: Base-Base interactions energy: -459.058 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.077475 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.559 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: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -589.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638372 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.282 local terms energy: -148.515313 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -602.431770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.431770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738278 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.001 local terms energy: -140.795054 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.797 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -561.788206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.788206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270654 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -157.127 Base-Backbone interact. energy: 0.093 local terms energy: -135.087772 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.482 (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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -551.963936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.963936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.686204 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -160.544 Base-Backbone interact. energy: 1.659 local terms energy: -140.621412 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -527.606539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.606539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839314 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.553 local terms energy: -126.420703 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -645.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.679448 (E_RNA) where: Base-Base interactions energy: -471.288 where: short stacking energy: -182.169 Base-Backbone interact. energy: -0.197 local terms energy: -174.195083 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.060 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -639.996836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.996836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091625 (E_RNA) where: Base-Base interactions energy: -468.090 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.041 local terms energy: -171.960858 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -633.635630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.635630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.329944 (E_RNA) where: Base-Base interactions energy: -473.660 where: short stacking energy: -183.987 Base-Backbone interact. energy: -0.280 local terms energy: -160.389575 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.595 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -618.102976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.102976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.177974 (E_RNA) where: Base-Base interactions energy: -460.982 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.194579 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -618.785675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.785675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.247387 (E_RNA) where: Base-Base interactions energy: -456.667 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.002 local terms energy: -162.578330 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -595.992024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273274 (E_RNA) where: Base-Base interactions energy: -452.979 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.043 local terms energy: -143.251560 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.763 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -594.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266942 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.059 local terms energy: -155.553554 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.974 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -537.337440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.793155 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -156.827 Base-Backbone interact. energy: 1.616 local terms energy: -126.959749 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -545.173211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469014 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -149.221 Base-Backbone interact. energy: 0.572 local terms energy: -140.536506 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -509.755386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.024750 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -149.539 Base-Backbone interact. energy: 1.102 local terms energy: -126.453994 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -649.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.015696 (E_RNA) where: Base-Base interactions energy: -484.780 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.001 local terms energy: -165.235184 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -631.736500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.973320 (E_RNA) where: Base-Base interactions energy: -468.895 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.260 local terms energy: -162.818482 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.604 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -630.000633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.000633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.191748 (E_RNA) where: Base-Base interactions energy: -472.840 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.280 local terms energy: -157.071509 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -613.010856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603714 (E_RNA) where: Base-Base interactions energy: -457.881 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.001 local terms energy: -155.722133 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -611.841539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.841539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215799 (E_RNA) where: Base-Base interactions energy: -453.468 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.746612 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -595.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.846753 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.001 local terms energy: -146.471000 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -599.112715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.112715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273182 (E_RNA) where: Base-Base interactions energy: -451.122 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.761 local terms energy: -147.390172 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -46.869 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -549.090408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979375 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -151.092 Base-Backbone interact. energy: 0.100 local terms energy: -133.259474 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -535.969800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813502 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -150.579 Base-Backbone interact. energy: 0.321 local terms energy: -135.741822 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.340 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -515.607353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.607353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.707839 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.424 local terms energy: -119.266743 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 4.100 (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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -639.650493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.650493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.710582 (E_RNA) where: Base-Base interactions energy: -470.498 where: short stacking energy: -181.302 Base-Backbone interact. energy: -0.005 local terms energy: -169.206885 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -632.960773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.960773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.083982 (E_RNA) where: Base-Base interactions energy: -474.364 where: short stacking energy: -182.865 Base-Backbone interact. energy: -0.002 local terms energy: -158.718928 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.500 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -629.257851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.257851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.461024 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.000 local terms energy: -169.851781 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.551 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: 445 Temperature: 1.050000 Total energy: -618.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.730824 (E_RNA) where: Base-Base interactions energy: -457.950 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.168 local terms energy: -160.612063 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.975 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: 445 Temperature: 1.100000 Total energy: -610.638067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942924 (E_RNA) where: Base-Base interactions energy: -462.375 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.157 local terms energy: -148.411076 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.474 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -609.792193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.792193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186400 (E_RNA) where: Base-Base interactions energy: -461.869 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.075 local terms energy: -148.242634 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -595.367726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627609 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.021 local terms energy: -144.677793 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -543.801284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688547 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -156.117 Base-Backbone interact. energy: 0.223 local terms energy: -137.869415 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.325 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -537.232284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025713 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.788 local terms energy: -139.655501 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -505.046093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.573053 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.361 local terms energy: -131.409561 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 6.527 (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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -636.399274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.399274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.649575 (E_RNA) where: Base-Base interactions energy: -476.786 where: short stacking energy: -184.633 Base-Backbone interact. energy: -0.002 local terms energy: -159.862335 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.350 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -635.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021200 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.335 local terms energy: -167.668663 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -621.621834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.621834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.549833 (E_RNA) where: Base-Base interactions energy: -465.157 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.007 local terms energy: -157.386363 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.108 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -613.086135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455540 (E_RNA) where: Base-Base interactions energy: -458.869 where: short stacking energy: -178.105 Base-Backbone interact. energy: -0.535 local terms energy: -154.051935 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -607.758787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.971559 (E_RNA) where: Base-Base interactions energy: -454.993 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.239 local terms energy: -152.739729 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -600.858327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612501 (E_RNA) where: Base-Base interactions energy: -451.874 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.003 local terms energy: -149.735669 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -596.242330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755903 (E_RNA) where: Base-Base interactions energy: -449.593 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.124 local terms energy: -147.504363 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.514 (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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -537.289963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985722 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.027 local terms energy: -126.263161 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -504.278103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.278103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461249 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.108 local terms energy: -114.484679 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 2.183 (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: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -516.329114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.148264 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.062 local terms energy: -124.844779 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -641.342769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.342769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.525223 (E_RNA) where: Base-Base interactions energy: -468.990 where: short stacking energy: -180.652 Base-Backbone interact. energy: -0.003 local terms energy: -172.531324 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -624.444067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.444067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.540711 (E_RNA) where: Base-Base interactions energy: -462.982 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.002 local terms energy: -161.557222 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -609.917685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459741 (E_RNA) where: Base-Base interactions energy: -459.982 where: short stacking energy: -178.839 Base-Backbone interact. energy: -0.240 local terms energy: -150.237350 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.846 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -613.921411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.921411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924298 (E_RNA) where: Base-Base interactions energy: -460.659 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.002 local terms energy: -153.263481 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -613.068589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.295772 (E_RNA) where: Base-Base interactions energy: -464.098 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.019 local terms energy: -149.178451 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -605.096562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247666 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.879452 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.425 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -609.886821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.886821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.001146 (E_RNA) where: Base-Base interactions energy: -457.948 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.042 local terms energy: -152.012020 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -546.769976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.769976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.072245 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -154.666 Base-Backbone interact. energy: 0.248 local terms energy: -120.428230 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.331 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -511.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356869 (E_RNA) where: Base-Base interactions energy: -381.874 where: short stacking energy: -131.920 Base-Backbone interact. energy: 0.095 local terms energy: -134.577365 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -523.052517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.052517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.649929 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.095 local terms energy: -123.647204 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -633.127439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.127439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.400957 (E_RNA) where: Base-Base interactions energy: -470.442 where: short stacking energy: -181.759 Base-Backbone interact. energy: -0.010 local terms energy: -162.949475 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -631.439760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.439760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.773572 (E_RNA) where: Base-Base interactions energy: -462.041 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.495 local terms energy: -169.237287 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.438 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -631.240758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.468458 (E_RNA) where: Base-Base interactions energy: -469.070 where: short stacking energy: -177.455 Base-Backbone interact. energy: -0.000 local terms energy: -162.398533 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -619.299282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.633918 (E_RNA) where: Base-Base interactions energy: -465.164 where: short stacking energy: -177.045 Base-Backbone interact. energy: -0.002 local terms energy: -154.468424 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -612.333358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.333358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.795748 (E_RNA) where: Base-Base interactions energy: -457.483 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.006 local terms energy: -156.151648 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -594.665697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696372 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.124 local terms energy: -151.375237 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -601.407203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864815 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -158.066422 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -566.696303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073606 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -166.226 Base-Backbone interact. energy: 1.277 local terms energy: -137.266645 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -531.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080539 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.953 local terms energy: -134.796099 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -489.360250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736716 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -137.626 Base-Backbone interact. energy: 1.168 local terms energy: -122.120379 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -642.510823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.510823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.738968 (E_RNA) where: Base-Base interactions energy: -478.200 where: short stacking energy: -183.941 Base-Backbone interact. energy: -0.001 local terms energy: -164.538181 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -49.585 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -624.590992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.590992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.775810 (E_RNA) where: Base-Base interactions energy: -462.404 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.001 local terms energy: -162.371410 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -51.182 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -626.047674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.047674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.074841 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.008 local terms energy: -166.496028 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -618.641639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.641639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.901478 (E_RNA) where: Base-Base interactions energy: -460.149 where: short stacking energy: -180.684 Base-Backbone interact. energy: -0.267 local terms energy: -158.485278 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -605.786844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944896 (E_RNA) where: Base-Base interactions energy: -443.731 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.004 local terms energy: -162.210188 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -605.086588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440634 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -152.163396 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -600.659610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.659610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995304 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.211 local terms energy: -153.023528 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -543.079673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261675 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.180 local terms energy: -122.535667 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -555.690507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022525 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -157.453 Base-Backbone interact. energy: -1.685 local terms energy: -136.222100 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -494.199403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933598 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -138.405 Base-Backbone interact. energy: 3.730 local terms energy: -112.704031 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -639.337578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.488383 (E_RNA) where: Base-Base interactions energy: -472.367 where: short stacking energy: -182.590 Base-Backbone interact. energy: -0.006 local terms energy: -167.114848 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -643.575155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.575155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.796058 (E_RNA) where: Base-Base interactions energy: -470.119 where: short stacking energy: -184.061 Base-Backbone interact. energy: -0.051 local terms energy: -174.108536 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -632.058889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.058889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.462304 (E_RNA) where: Base-Base interactions energy: -475.774 where: short stacking energy: -181.054 Base-Backbone interact. energy: -0.001 local terms energy: -156.688064 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.064 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -619.900648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.900648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.047878 (E_RNA) where: Base-Base interactions energy: -468.893 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.413 local terms energy: -151.098885 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -617.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.790025 (E_RNA) where: Base-Base interactions energy: -455.820 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.001 local terms energy: -161.968545 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -604.238420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.409455 (E_RNA) where: Base-Base interactions energy: -452.643 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.197 local terms energy: -151.569343 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.042 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: 450 Temperature: 1.200000 Total energy: -593.476702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853382 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.231 local terms energy: -143.660918 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -46.958 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -546.617035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.694434 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -149.815 Base-Backbone interact. energy: 4.585 local terms energy: -133.103307 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -36.936 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -547.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700302 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -163.087 Base-Backbone interact. energy: 1.265 local terms energy: -119.072632 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.754 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -492.033581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.033581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433664 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.031 local terms energy: -129.531366 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -646.717193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.717193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.803863 (E_RNA) where: Base-Base interactions energy: -484.545 where: short stacking energy: -188.078 Base-Backbone interact. energy: -0.238 local terms energy: -162.020656 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.069 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -628.510891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.510891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.757795 (E_RNA) where: Base-Base interactions energy: -462.064 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.413 local terms energy: -166.281579 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -628.846457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.846457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.901447 (E_RNA) where: Base-Base interactions energy: -462.965 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.000 local terms energy: -166.379019 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -621.271454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.778622 (E_RNA) where: Base-Base interactions energy: -466.572 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.486 local terms energy: -154.720418 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.974 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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -626.449463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.449463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.676158 (E_RNA) where: Base-Base interactions energy: -459.720 where: short stacking energy: -177.617 Base-Backbone interact. energy: -0.002 local terms energy: -167.007660 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.227 (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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -598.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547026 (E_RNA) where: Base-Base interactions energy: -458.990 where: short stacking energy: -177.899 Base-Backbone interact. energy: -0.000 local terms energy: -139.557281 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -599.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660276 (E_RNA) where: Base-Base interactions energy: -460.108 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.045 local terms energy: -139.507593 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -559.390725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.161284 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -151.736 Base-Backbone interact. energy: 0.809 local terms energy: -136.712688 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -545.911388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713336 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -156.563 Base-Backbone interact. energy: -1.055 local terms energy: -131.666522 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.380 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -473.482687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436611 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -136.523 Base-Backbone interact. energy: 1.309 local terms energy: -120.867538 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -636.925316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.925316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.112787 (E_RNA) where: Base-Base interactions energy: -473.182 where: short stacking energy: -181.114 Base-Backbone interact. energy: -0.174 local terms energy: -164.108960 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -636.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.259126 (E_RNA) where: Base-Base interactions energy: -473.519 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.455 local terms energy: -163.285535 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -622.386945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.862468 (E_RNA) where: Base-Base interactions energy: -458.236 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.042 local terms energy: -164.584590 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -627.459165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.854752 (E_RNA) where: Base-Base interactions energy: -468.562 where: short stacking energy: -179.967 Base-Backbone interact. energy: -0.244 local terms energy: -159.199666 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -609.329409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610453 (E_RNA) where: Base-Base interactions energy: -455.509 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.374 local terms energy: -153.728035 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -612.634404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.634404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017793 (E_RNA) where: Base-Base interactions energy: -459.516 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.248 local terms energy: -153.254003 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -599.935016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139418 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.015 local terms energy: -151.980679 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -546.078069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.078069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663211 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -158.916 Base-Backbone interact. energy: 1.763 local terms energy: -123.039419 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -544.638034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487282 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.912 local terms energy: -129.412523 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -43.611 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -478.130925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.130925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427476 (E_RNA) where: Base-Base interactions energy: -352.509 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.075 local terms energy: -130.842887 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -632.778537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.778537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.067289 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -178.489 Base-Backbone interact. energy: -0.000 local terms energy: -162.943854 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -643.088280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.088280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.474880 (E_RNA) where: Base-Base interactions energy: -476.373 where: short stacking energy: -184.715 Base-Backbone interact. energy: -0.238 local terms energy: -166.863270 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.929 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -624.068748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.068748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.200880 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.459184 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -617.774117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.774117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.117754 (E_RNA) where: Base-Base interactions energy: -462.081 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.001 local terms energy: -156.036006 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -612.559395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.559395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567840 (E_RNA) where: Base-Base interactions energy: -455.662 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.001 local terms energy: -157.786392 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -615.273044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.577337 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.004 local terms energy: -157.500077 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -600.398256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862281 (E_RNA) where: Base-Base interactions energy: -458.875 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.211 local terms energy: -141.776451 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.416 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -560.735172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.321839 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -157.776 Base-Backbone interact. energy: 4.812 local terms energy: -138.838766 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -547.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139976 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -158.601 Base-Backbone interact. energy: 1.052 local terms energy: -123.775210 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -480.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.966861 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -144.240 Base-Backbone interact. energy: 1.754 local terms energy: -114.704974 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -647.089697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.089697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.351127 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -183.832 Base-Backbone interact. energy: -0.122 local terms energy: -171.652512 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -649.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.740402 (E_RNA) where: Base-Base interactions energy: -480.665 where: short stacking energy: -181.457 Base-Backbone interact. energy: -0.001 local terms energy: -169.075198 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.789 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -630.668887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.952096 (E_RNA) where: Base-Base interactions energy: -462.501 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.123 local terms energy: -168.328009 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.874 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -620.074642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364184 (E_RNA) where: Base-Base interactions energy: -468.483 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.044 local terms energy: -153.935195 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -612.658886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.658886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.899692 (E_RNA) where: Base-Base interactions energy: -468.445 where: short stacking energy: -177.669 Base-Backbone interact. energy: 0.968 local terms energy: -145.422645 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -608.088605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403871 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.060 local terms energy: -154.402334 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -603.523837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763092 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.575 local terms energy: -156.891631 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -540.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954979 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -154.349 Base-Backbone interact. energy: 1.885 local terms energy: -123.938394 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -517.875846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.420942 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.215 local terms energy: -135.434556 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -535.808989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.808989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.333983 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -143.640 Base-Backbone interact. energy: 2.807 local terms energy: -138.446453 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -645.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.915038 (E_RNA) where: Base-Base interactions energy: -479.882 where: short stacking energy: -184.846 Base-Backbone interact. energy: -0.163 local terms energy: -165.870545 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -628.486253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.486253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.574956 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.042 local terms energy: -161.416070 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -630.652526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.652526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.973932 (E_RNA) where: Base-Base interactions energy: -467.616 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.003 local terms energy: -163.355317 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.166 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -620.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.665013 (E_RNA) where: Base-Base interactions energy: -470.152 where: short stacking energy: -177.759 Base-Backbone interact. energy: -0.003 local terms energy: -150.510563 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -620.622041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.622041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.972189 (E_RNA) where: Base-Base interactions energy: -464.840 where: short stacking energy: -176.647 Base-Backbone interact. energy: 0.063 local terms energy: -157.149502 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -601.846030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.846030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103140 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.008 local terms energy: -149.269742 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -45.463 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -597.067548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556262 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.002 local terms energy: -151.820204 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -527.110063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830450 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.265 local terms energy: -138.474210 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 1.720 (S_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: 455 Temperature: 1.300000 Total energy: -541.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947653 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -157.003 Base-Backbone interact. energy: 2.747 local terms energy: -129.685207 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -541.259409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736232 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -145.880 Base-Backbone interact. energy: 1.681 local terms energy: -138.695265 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -650.269694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.269694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.418576 (E_RNA) where: Base-Base interactions energy: -475.638 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.001 local terms energy: -174.780237 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -633.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.502045 (E_RNA) where: Base-Base interactions energy: -479.422 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.211 local terms energy: -153.868859 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -633.608653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.608653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.076400 (E_RNA) where: Base-Base interactions energy: -463.251 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.001 local terms energy: -170.824998 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.532 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -622.672689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.672689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.786154 (E_RNA) where: Base-Base interactions energy: -460.721 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.254 local terms energy: -161.810473 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -53.289 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -632.808321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.808321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.016584 (E_RNA) where: Base-Base interactions energy: -465.822 where: short stacking energy: -183.903 Base-Backbone interact. energy: -0.002 local terms energy: -167.624868 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -587.111861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434667 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.002 local terms energy: -142.444802 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -597.756058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.756058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941659 (E_RNA) where: Base-Base interactions energy: -450.118 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.575 local terms energy: -147.248383 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -529.343858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905443 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.114 local terms energy: -126.996530 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -37.475 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -523.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663795 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -142.990 Base-Backbone interact. energy: 1.852 local terms energy: -125.993567 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -548.022366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689954 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.424 local terms energy: -129.296142 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -38.696 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -643.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.254961 (E_RNA) where: Base-Base interactions energy: -477.084 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.238 local terms energy: -165.932948 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -642.049134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.049134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.172565 (E_RNA) where: Base-Base interactions energy: -470.247 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.444 local terms energy: -171.481386 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -627.499600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.793042 (E_RNA) where: Base-Base interactions energy: -462.391 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.000 local terms energy: -165.401580 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -620.268819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.268819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.633550 (E_RNA) where: Base-Base interactions energy: -454.286 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.935 local terms energy: -165.411841 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -612.675765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.675765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.917408 (E_RNA) where: Base-Base interactions energy: -456.706 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.004 local terms energy: -156.207915 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.211 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -613.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164582 (E_RNA) where: Base-Base interactions energy: -457.107 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.003 local terms energy: -157.054400 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -597.511524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031701 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -171.739 Base-Backbone interact. energy: 0.112 local terms energy: -150.049075 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -542.971674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.971674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651685 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -153.820 Base-Backbone interact. energy: 0.412 local terms energy: -132.093466 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -529.682886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.682886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.183846 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -148.915 Base-Backbone interact. energy: 1.028 local terms energy: -125.923975 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -514.120139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.120139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.118311 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -143.348 Base-Backbone interact. energy: 2.446 local terms energy: -125.768763 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -643.218656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.218656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.467342 (E_RNA) where: Base-Base interactions energy: -475.659 where: short stacking energy: -184.245 Base-Backbone interact. energy: -0.009 local terms energy: -167.799579 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -637.074138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.074138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530792 (E_RNA) where: Base-Base interactions energy: -466.943 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.412 local terms energy: -170.175159 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.635 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -627.013969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.013969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.246319 (E_RNA) where: Base-Base interactions energy: -464.507 where: short stacking energy: -178.317 Base-Backbone interact. energy: -0.854 local terms energy: -161.885563 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -618.912711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.912711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635345 (E_RNA) where: Base-Base interactions energy: -465.058 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.005 local terms energy: -154.572131 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -620.355569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.355569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.547710 (E_RNA) where: Base-Base interactions energy: -464.461 where: short stacking energy: -178.087 Base-Backbone interact. energy: -0.005 local terms energy: -156.081176 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -620.640067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.640067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.741352 (E_RNA) where: Base-Base interactions energy: -466.129 where: short stacking energy: -181.381 Base-Backbone interact. energy: -0.321 local terms energy: -154.291718 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -543.171389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.344166 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.674 local terms energy: -133.318976 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 4.173 (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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -598.129485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383705 (E_RNA) where: Base-Base interactions energy: -446.640 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.041 local terms energy: -152.785477 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -530.128379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.940639 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -155.313 Base-Backbone interact. energy: 3.162 local terms energy: -131.826363 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -537.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737429 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.031 local terms energy: -141.356371 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -633.763778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.763778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.011098 (E_RNA) where: Base-Base interactions energy: -471.129 where: short stacking energy: -177.655 Base-Backbone interact. energy: -0.488 local terms energy: -162.394600 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.589 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -635.120067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.120067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.389135 (E_RNA) where: Base-Base interactions energy: -463.374 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.000 local terms energy: -172.014786 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -48.485 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: 459 Temperature: 1.000000 Total energy: -630.689117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.689117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.853806 (E_RNA) where: Base-Base interactions energy: -467.227 where: short stacking energy: -182.145 Base-Backbone interact. energy: -0.709 local terms energy: -162.917124 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -625.785480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.785480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.082005 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -176.519 Base-Backbone interact. energy: -0.004 local terms energy: -163.836818 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -613.006046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156972 (E_RNA) where: Base-Base interactions energy: -463.731 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.160 local terms energy: -149.265743 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -608.729097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127975 (E_RNA) where: Base-Base interactions energy: -456.584 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.216 local terms energy: -152.327959 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -550.570264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760099 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -154.368 Base-Backbone interact. energy: 1.634 local terms energy: -134.019819 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -589.335141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899881 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.124 local terms energy: -149.300484 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -539.294897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057042 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.013 local terms energy: -129.670406 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -523.315789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421635 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -153.145 Base-Backbone interact. energy: 0.681 local terms energy: -125.207937 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -647.682452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.682452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.810706 (E_RNA) where: Base-Base interactions energy: -476.698 where: short stacking energy: -183.645 Base-Backbone interact. energy: -0.000 local terms energy: -171.112061 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -637.233915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.233915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.449022 (E_RNA) where: Base-Base interactions energy: -475.412 where: short stacking energy: -183.111 Base-Backbone interact. energy: -0.651 local terms energy: -161.386301 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -631.377668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.377668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.543611 (E_RNA) where: Base-Base interactions energy: -467.713 where: short stacking energy: -181.199 Base-Backbone interact. energy: -0.123 local terms energy: -163.707921 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -624.516084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.709844 (E_RNA) where: Base-Base interactions energy: -461.024 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.018 local terms energy: -163.667911 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -619.304480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.304480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607228 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -177.300 Base-Backbone interact. energy: -0.003 local terms energy: -156.134348 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -605.085065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218962 (E_RNA) where: Base-Base interactions energy: -454.598 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.001 local terms energy: -150.620726 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -564.475296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595992 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -167.927 Base-Backbone interact. energy: -1.401 local terms energy: -122.978237 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -38.001 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -593.757659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849991 (E_RNA) where: Base-Base interactions energy: -445.927 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.004 local terms energy: -148.605695 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -540.094907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.094907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.981706 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -152.359 Base-Backbone interact. energy: 0.363 local terms energy: -126.552993 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -541.302190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.749430 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -152.720 Base-Backbone interact. energy: 1.343 local terms energy: -133.512774 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.289 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -645.205957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.205957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.306009 (E_RNA) where: Base-Base interactions energy: -474.526 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.000 local terms energy: -170.779728 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.758 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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -636.827192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.827192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.008376 (E_RNA) where: Base-Base interactions energy: -469.722 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.000 local terms energy: -167.285778 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -626.538503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.538503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.669154 (E_RNA) where: Base-Base interactions energy: -464.040 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.002 local terms energy: -162.659960 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -620.142985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.142985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.437591 (E_RNA) where: Base-Base interactions energy: -470.656 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.123 local terms energy: -149.658227 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -611.780005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.780005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252123 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.972787 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -615.548272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.548272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.816539 (E_RNA) where: Base-Base interactions energy: -463.320 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.002 local terms energy: -152.494097 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.805 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -553.402116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902340 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -160.946 Base-Backbone interact. energy: 3.564 local terms energy: -139.023176 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 4.500 (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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -556.110956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560243 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -150.829 Base-Backbone interact. energy: 1.384 local terms energy: -150.006906 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -583.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207476 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.127 local terms energy: -146.142527 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.269 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -544.128903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.128903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730351 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -154.773 Base-Backbone interact. energy: 3.720 local terms energy: -135.832642 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -41.851 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -645.269484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.269484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.345599 (E_RNA) where: Base-Base interactions energy: -477.548 where: short stacking energy: -179.550 Base-Backbone interact. energy: -0.041 local terms energy: -167.756572 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -634.243152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.243152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.463763 (E_RNA) where: Base-Base interactions energy: -473.017 where: short stacking energy: -181.900 Base-Backbone interact. energy: -0.041 local terms energy: -161.406089 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -630.951623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.951623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.186989 (E_RNA) where: Base-Base interactions energy: -460.815 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.706 local terms energy: -169.665060 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.228 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: 462 Temperature: 1.050000 Total energy: -613.788886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.788886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970696 (E_RNA) where: Base-Base interactions energy: -460.680 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.289713 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -616.170427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.170427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.851074 (E_RNA) where: Base-Base interactions energy: -453.856 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.002 local terms energy: -162.993411 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -607.638556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.638556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118750 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -160.048678 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -553.840065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468727 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -152.207 Base-Backbone interact. energy: -1.290 local terms energy: -141.005373 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -541.475493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.475493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620247 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -148.003 Base-Backbone interact. energy: 3.007 local terms energy: -134.359874 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -579.353307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788268 (E_RNA) where: Base-Base interactions energy: -453.133 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.050 local terms energy: -126.748730 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -553.584839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000808 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.379 local terms energy: -126.949626 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -42.067 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -652.961425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.961425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.030048 (E_RNA) where: Base-Base interactions energy: -482.703 where: short stacking energy: -184.971 Base-Backbone interact. energy: -0.043 local terms energy: -170.284012 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.764 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -641.253987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.253987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.290606 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -180.224 Base-Backbone interact. energy: -0.006 local terms energy: -165.539502 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -629.819487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.819487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.969866 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -176.422 Base-Backbone interact. energy: -0.294 local terms energy: -162.580875 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.359 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -620.223822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.223822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.444134 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -182.091 Base-Backbone interact. energy: -0.000 local terms energy: -151.629991 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -624.936881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.936881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.230629 (E_RNA) where: Base-Base interactions energy: -465.076 where: short stacking energy: -179.824 Base-Backbone interact. energy: -0.279 local terms energy: -159.875715 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -606.210381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.210381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292467 (E_RNA) where: Base-Base interactions energy: -456.325 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.002 local terms energy: -149.964965 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.100 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: 463 Temperature: 1.200000 Total energy: -556.346947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474902 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -158.425 Base-Backbone interact. energy: 5.951 local terms energy: -134.744757 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -586.237150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780659 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.238 local terms energy: -145.144974 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.025 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -530.755901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.912262 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -145.006 Base-Backbone interact. energy: -1.202 local terms energy: -131.556996 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -38.634 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -514.742343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913922 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -148.552 Base-Backbone interact. energy: 2.369 local terms energy: -131.512052 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.528 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -654.044455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.044455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.222565 (E_RNA) where: Base-Base interactions energy: -477.718 where: short stacking energy: -183.159 Base-Backbone interact. energy: -0.041 local terms energy: -176.463853 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -642.303835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.303835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.399794 (E_RNA) where: Base-Base interactions energy: -471.057 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.001 local terms energy: -171.342544 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -631.769933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.769933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.834204 (E_RNA) where: Base-Base interactions energy: -464.214 where: short stacking energy: -179.714 Base-Backbone interact. energy: -0.041 local terms energy: -167.579138 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -613.175628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.175628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.503919 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.001 local terms energy: -151.087931 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -605.280325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786657 (E_RNA) where: Base-Base interactions energy: -451.203 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.221 local terms energy: -154.362967 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.265 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -617.760610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.760610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.956754 (E_RNA) where: Base-Base interactions energy: -456.375 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.580721 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -592.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375147 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.173 local terms energy: -150.412220 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -535.800593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908964 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -148.497 Base-Backbone interact. energy: 2.699 local terms energy: -131.293557 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -566.124760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051818 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -155.821 Base-Backbone interact. energy: 3.424 local terms energy: -149.223214 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -522.532700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325689 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -143.431 Base-Backbone interact. energy: 1.294 local terms energy: -137.589235 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -639.141283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.141283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.672156 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.239 local terms energy: -159.511178 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.290 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -636.063030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.224421 (E_RNA) where: Base-Base interactions energy: -472.349 where: short stacking energy: -177.872 Base-Backbone interact. energy: -0.122 local terms energy: -163.753569 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -48.216 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: 465 Temperature: 1.000000 Total energy: -630.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.952712 (E_RNA) where: Base-Base interactions energy: -466.085 where: short stacking energy: -177.478 Base-Backbone interact. energy: -0.045 local terms energy: -164.822487 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.164 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -618.917857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.917857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.125969 (E_RNA) where: Base-Base interactions energy: -457.135 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.001 local terms energy: -161.989317 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -611.305153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.305153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701240 (E_RNA) where: Base-Base interactions energy: -450.285 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.245 local terms energy: -161.746356 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -612.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.113410 (E_RNA) where: Base-Base interactions energy: -462.115 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.084 local terms energy: -150.915196 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -593.208560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647942 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.003 local terms energy: -143.477900 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -538.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219880 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -145.555 Base-Backbone interact. energy: 1.920 local terms energy: -140.709261 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -531.284568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470572 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -150.527 Base-Backbone interact. energy: 3.229 local terms energy: -136.105287 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -522.332853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.332853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.491976 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.887 local terms energy: -124.201940 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 2.159 (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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -642.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.641196 (E_RNA) where: Base-Base interactions energy: -471.005 where: short stacking energy: -182.844 Base-Backbone interact. energy: -0.001 local terms energy: -171.635419 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -629.417239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.417239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.576057 (E_RNA) where: Base-Base interactions energy: -478.891 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.000 local terms energy: -150.684566 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -623.800700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.800700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.097425 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -183.618 Base-Backbone interact. energy: -0.124 local terms energy: -161.145914 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -620.930264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.930264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.291268 (E_RNA) where: Base-Base interactions energy: -461.325 where: short stacking energy: -177.467 Base-Backbone interact. energy: -0.001 local terms energy: -159.964864 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -627.430739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.430739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.771216 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -182.925 Base-Backbone interact. energy: -0.412 local terms energy: -156.667072 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -606.077738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334255 (E_RNA) where: Base-Base interactions energy: -450.288 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.592 local terms energy: -156.212446 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -601.962950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129160 (E_RNA) where: Base-Base interactions energy: -457.072 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.000 local terms energy: -145.097084 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -536.243603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.243603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.696334 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.047 local terms energy: -129.973596 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -536.993113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693975 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -149.204 Base-Backbone interact. energy: 2.356 local terms energy: -133.748068 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -516.301672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.301672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449878 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.847 local terms energy: -133.553481 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.411 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -645.683500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.683500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.724549 (E_RNA) where: Base-Base interactions energy: -476.754 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.002 local terms energy: -168.967715 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -632.758486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.758486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.864687 (E_RNA) where: Base-Base interactions energy: -465.978 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.591 local terms energy: -166.295397 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -626.445689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.445689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.783812 (E_RNA) where: Base-Base interactions energy: -474.523 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.000 local terms energy: -152.260174 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.472 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -613.825067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.825067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359021 (E_RNA) where: Base-Base interactions energy: -458.006 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.005 local terms energy: -156.348137 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -616.983541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.983541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128769 (E_RNA) where: Base-Base interactions energy: -456.209 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.593 local terms energy: -160.327166 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -602.148236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.299740 (E_RNA) where: Base-Base interactions energy: -456.578 where: short stacking energy: -178.775 Base-Backbone interact. energy: -0.412 local terms energy: -145.309777 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -591.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005154 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.001 local terms energy: -145.854629 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.210 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -548.594766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.594766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.260358 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -157.724 Base-Backbone interact. energy: 1.570 local terms energy: -130.749796 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -518.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.351689 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.962 local terms energy: -127.270531 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -536.724058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333798 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -147.827 Base-Backbone interact. energy: 4.778 local terms energy: -140.869289 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -37.860 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -644.890359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.890359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.099061 (E_RNA) where: Base-Base interactions energy: -479.151 where: short stacking energy: -184.606 Base-Backbone interact. energy: -0.124 local terms energy: -165.824318 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -634.344050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.344050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.532385 (E_RNA) where: Base-Base interactions energy: -469.858 where: short stacking energy: -178.734 Base-Backbone interact. energy: -0.001 local terms energy: -164.673639 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.673 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -622.002125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.002125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.316054 (E_RNA) where: Base-Base interactions energy: -472.778 where: short stacking energy: -180.430 Base-Backbone interact. energy: -0.001 local terms energy: -149.537129 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -635.448967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.448967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.506973 (E_RNA) where: Base-Base interactions energy: -473.226 where: short stacking energy: -180.626 Base-Backbone interact. energy: -0.164 local terms energy: -162.117329 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.422 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -620.207224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.207224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.528474 (E_RNA) where: Base-Base interactions energy: -460.788 where: short stacking energy: -180.574 Base-Backbone interact. energy: -1.155 local terms energy: -158.585007 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.589 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -595.737469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900534 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.003 local terms energy: -152.000864 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -590.184904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566226 (E_RNA) where: Base-Base interactions energy: -450.885 where: short stacking energy: -175.016 Base-Backbone interact. energy: -0.001 local terms energy: -139.710121 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -545.521143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.521143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.643448 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -151.264 Base-Backbone interact. energy: 0.883 local terms energy: -135.491556 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 4.122 (S_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: 468 Temperature: 1.300000 Total energy: -525.613142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.613142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957921 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -150.761 Base-Backbone interact. energy: 0.509 local terms energy: -120.849273 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -480.777239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.777239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268183 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -138.372 Base-Backbone interact. energy: -1.893 local terms energy: -121.394695 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H219-1a004528_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -642.565025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.565025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.953930 (E_RNA) where: Base-Base interactions energy: -481.866 where: short stacking energy: -181.410 Base-Backbone interact. energy: -0.041 local terms energy: -161.047070 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.916 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -631.121671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.121671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.228305 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -183.555 Base-Backbone interact. energy: -0.004 local terms energy: -157.075184 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -625.871004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.871004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.107862 (E_RNA) where: Base-Base interactions energy: -464.346 where: short stacking energy: -178.245 Base-Backbone interact. energy: -0.005 local terms energy: -161.756687 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -630.692838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.692838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.992208 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -179.529 Base-Backbone interact. energy: -0.649 local terms energy: -158.171129 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -50.389 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -618.523218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.850015 (E_RNA) where: Base-Base interactions energy: -464.884 where: short stacking energy: -178.381 Base-Backbone interact. energy: -0.000 local terms energy: -153.965944 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.382 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: 469 Temperature: 1.150000 Total energy: -603.018592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175497 (E_RNA) where: Base-Base interactions energy: -456.553 where: short stacking energy: -180.065 Base-Backbone interact. energy: -0.042 local terms energy: -146.667787 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -598.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846736 (E_RNA) where: Base-Base interactions energy: -448.258 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.003 local terms energy: -151.391793 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -543.848668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180853 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.586 local terms energy: -138.234688 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -539.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955574 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -154.235 Base-Backbone interact. energy: -1.261 local terms energy: -132.709187 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -506.585849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.585849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814106 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.504 local terms energy: -134.196620 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -639.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.457879 (E_RNA) where: Base-Base interactions energy: -470.094 where: short stacking energy: -180.818 Base-Backbone interact. energy: -0.240 local terms energy: -169.124158 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.991 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -637.294787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.294787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.599984 (E_RNA) where: Base-Base interactions energy: -476.162 where: short stacking energy: -181.197 Base-Backbone interact. energy: -0.002 local terms energy: -161.436685 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -626.923785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.219819 (E_RNA) where: Base-Base interactions energy: -468.881 where: short stacking energy: -180.413 Base-Backbone interact. energy: -0.158 local terms energy: -158.181410 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.398 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -616.290222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.851731 (E_RNA) where: Base-Base interactions energy: -469.114 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.016 local terms energy: -147.721335 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -51.889 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -613.171033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.171033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.355693 (E_RNA) where: Base-Base interactions energy: -460.673 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.002 local terms energy: -152.680572 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.895 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -603.061350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.514530 (E_RNA) where: Base-Base interactions energy: -455.273 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.004 local terms energy: -148.237375 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -551.029262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.029262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657298 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -148.963 Base-Backbone interact. energy: 0.499 local terms energy: -142.530468 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -596.236583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067375 (E_RNA) where: Base-Base interactions energy: -450.688 where: short stacking energy: -178.270 Base-Backbone interact. energy: -0.014 local terms energy: -146.365613 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -520.905275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.905275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.965237 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -144.640 Base-Backbone interact. energy: 2.780 local terms energy: -130.365081 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -517.418302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674131 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -151.944 Base-Backbone interact. energy: 2.374 local terms energy: -111.990382 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)